(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-[[(2S,3R)-1-methyl-2-pyridin-3-yl-pyrrolidin-3-yl]methylamino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-[[(2S,3R)-1-methyl-2-pyridin-3-yl-pyrrolidin-3-yl]methylamino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-[[(2S,3R)-1-methyl-2-(3-pyridyl)pyrrolidin-3-yl]methylamino]-4-oxo-butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-[[(2S,3R)-1-methyl-2-(3-pyridinyl)-3-pyrrolidinyl]methylamino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-[[(2S,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-keto-4-[[(2S,3R)-1-methyl-2-(3-pyridyl)pyrrolidin-3-yl]methylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]prolyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-valeric acid Formula: C72H107N17O15S MolecularWeight: 1482.78988

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CCC(=O)NCC5CCN(C5C6=CN=CC=C6)C

Isomeric SMILES

C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CCC(=O)NC[C@H]5CCN([C@@H]5C6=CN=CC=C6)C

InChI

InChI=1S/C72H107N17O15S/c1-43(2)37-53(63(95)79-44(3)62(94)83-52(71(103)104)19-12-32-77-72(74)75)85-68(100)58-21-14-34-89(58)70(102)51(29-36-105-5)82-67(99)57-20-13-33-88(57)69(101)50(18-9-10-30-73)81-65(97)55(38-45-15-7-6-8-16-45)84-66(98)56(42-90)86-64(96)54(39-46-22-24-49(91)25-23-46)80-60(93)27-26-59(92)78-41-48-28-35-87(4)61(48)47-17-11-31-76-40-47/h6-8,11,15-17,22-25,31,40,43-44,48,50-58,61,90-91H,9-10,12-14,18-21,26-30,32-39,41-42,73H2,1-5H3,(H,78,92)(H,79,95)(H,80,93)(H,81,97)(H,82,99)(H,83,94)(H,84,98)(H,85,100)(H,86,96)(H,103,104)(H4,74,75,77)/t44-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58+,61-/m1/s1