(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)pro

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)pro Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-pro CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4- IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydro Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propionic acid Formula: C62H99N19O23S MolecularWeight: 1510.62796

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)N

InChI

InChI=1S/C62H99N19O23S/c1-5-30(4)47(80-57(99)43(25-87)76-54(96)38(20-82)72-48(90)34(63)18-32-19-66-28-68-32)59(101)77-42(24-86)52(94)69-35(8-6-14-67-62(64)65)49(91)73-40(22-84)55(97)75-39(21-83)53(95)70-36(16-29(2)3)50(92)74-41(23-85)56(98)79-45(27-105)60(102)81-15-7-9-46(81)58(100)71-37(17-31-10-12-33(89)13-11-31)51(93)78-44(26-88)61(103)104/h10-13,19,28-30,34-47,82-89,105H,5-9,14-18,20-27,63H2,1-4H3,(H,66,68)(H,69,94)(H,70,95)(H,71,100)(H,72,90)(H,73,91)(H,74,92)(H,75,97)(H,76,96)(H,77,101)(H,78,93)(H,79,98)(H,80,99)(H,103,104)(H4,64,65,67)/t30-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1