(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxy-butyric acid Formula: C60H97N17O15S MolecularWeight: 1328.58208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C60H97N17O15S/c1-33(79)48(76-50(82)39(64)14-6-9-24-61)58(90)72-43(18-12-27-67-60(65)66)52(84)74-46(30-36-31-68-40-15-5-4-13-38(36)40)56(88)73-45(29-35-19-21-37(81)22-20-35)55(87)75-47(32-78)57(89)71-44(23-28-93-3)53(85)69-41(16-7-10-25-62)51(83)70-42(17-8-11-26-63)54(86)77-49(34(2)80)59(91)92/h4-5,13,15,19-22,31,33-34,39,41-49,68,78-81H,6-12,14,16-18,23-30,32,61-64H2,1-3H3,(H,69,85)(H,70,83)(H,71,89)(H,72,90)(H,73,88)(H,74,84)(H,75,87)(H,76,82)(H,77,86)(H,91,92)(H4,65,66,67)/t33-,34-,39+,41+,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1