(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]hexanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]hexanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]prolyl]prolyl]amino]hexanoyl]amino]succinic acid Formula: C60H81N15O15 MolecularWeight: 1252.37664

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C60H81N15O15/c61-23-7-6-15-41(54(84)73-45(59(89)90)30-50(79)80)70-56(86)47-17-9-25-74(47)58(88)48-18-10-26-75(48)57(87)46(33-76)68-49(78)32-67-52(82)44(29-36-31-66-40-14-5-4-13-38(36)40)72-53(83)42(16-8-24-65-60(63)64)69-55(85)43(28-34-11-2-1-3-12-34)71-51(81)39(62)27-35-19-21-37(77)22-20-35/h1-5,11-14,19-22,31,39,41-48,66,76-77H,6-10,15-18,23-30,32-33,61-62H2,(H,67,82)(H,68,78)(H,69,85)(H,70,86)(H,71,81)(H,72,83)(H,73,84)(H,79,80)(H,89,90)(H4,63,64,65)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1