(2S,3R)-2-[[(2S)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric acid Formula: C55H73N15O11S2 MolecularWeight: 1184.39202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C(CS)NC(=O)C(CC5=CC=CC=C5)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H](CS)NC(=O)CCCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CS)NC(=O)[C@@H](CC5=CC=CC=C5)N)O

InChI

InChI=1S/C55H73N15O11S2/c1-31(71)46(54(80)81)70-53(79)43(28-82)64-45(72)19-11-20-60-48(74)41(24-34-26-62-38-17-9-8-16-36(34)38)67-49(75)39(18-10-21-61-55(57)58)65-50(76)40(23-33-14-6-3-7-15-33)66-51(77)42(25-35-27-59-30-63-35)68-52(78)44(29-83)69-47(73)37(56)22-32-12-4-2-5-13-32/h2-9,12-17,26-27,30-31,37,39-44,46,62,71,82-83H,10-11,18-25,28-29,56H2,1H3,(H,59,63)(H,60,74)(H,64,72)(H,65,76)(H,66,77)(H,67,75)(H,68,78)(H,69,73)(H,70,79)(H,80,81)(H4,57,58,61)/t31-,37-,39+,40-,41+,42+,43-,44+,46+/m1/s1