(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-5-

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-5- Openeye Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-4-hydroxy-1-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-diox IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic ac Traditional Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-5-hydroxy-5-keto-pentanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]prolyl]prolyl]amino]-5-[[(1S)-4-hydroxy-1-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-butyl]amino]-5-keto-valeric acid Formula: C65H104N18O25 MolecularWeight: 1537.62686

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C65H104N18O25/c1-31(2)28-34(66)51(94)72-35(15-19-46(67)87)53(96)77-40(29-84)55(98)75-38(10-5-23-70-65(68)69)61(104)80-24-6-11-42(80)57(100)76-39(18-22-49(92)93)62(105)81-25-7-13-44(81)58(101)79-50(33(4)86)59(102)71-32(3)60(103)83-27-9-14-45(83)63(106)82-26-8-12-43(82)56(99)74-37(17-21-48(90)91)52(95)73-36(16-20-47(88)89)54(97)78-41(30-85)64(107)108/h31-45,50,84-86H,5-30,66H2,1-4H3,(H2,67,87)(H,71,102)(H,72,94)(H,73,95)(H,74,99)(H,75,98)(H,76,100)(H,77,96)(H,78,97)(H,79,101)(H,88,89)(H,90,91)(H,92,93)(H,107,108)(H4,68,69,70)/t32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-/m0/s1