(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C49H71N15O12S2 MolecularWeight: 1126.31134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CS)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N

InChI

InChI=1S/C49H71N15O12S2/c1-26(2)16-34(62-42(69)32(50)23-77)44(71)56-21-39(66)59-33(10-7-15-54-49(51)52)43(70)55-22-40(67)60-35(17-28-8-5-4-6-9-28)45(72)58-27(3)41(68)61-36(19-30-20-53-25-57-30)46(73)64-38(24-78)47(74)63-37(48(75)76)18-29-11-13-31(65)14-12-29/h4-6,8-9,11-14,20,25-27,32-38,65,77-78H,7,10,15-19,21-24,50H2,1-3H3,(H,53,57)(H,55,70)(H,56,71)(H,58,72)(H,59,66)(H,60,67)(H,61,68)(H,62,69)(H,63,74)(H,64,73)(H,75,76)(H4,51,52,54)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1