(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-[[(1S)-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-[[(1S)-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-keto-butyric acid Formula: C58H81N13O16S MolecularWeight: 1248.40624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C58H81N13O16S/c1-30(2)23-38(51(80)71-44(29-88)57(86)87)66-54(83)42(27-45(73)74)68-49(78)37(17-12-22-62-58(60)61)64-52(81)40(25-34-15-10-7-11-16-34)65-48(77)32(5)63-50(79)39(24-33-13-8-6-9-14-33)67-55(84)43(28-46(75)76)69-53(82)41(70-56(85)47(59)31(3)4)26-35-18-20-36(72)21-19-35/h6-11,13-16,18-21,30-32,37-44,47,72,88H,12,17,22-29,59H2,1-5H3,(H,63,79)(H,64,81)(H,65,77)(H,66,83)(H,67,84)(H,68,78)(H,69,82)(H,70,85)(H,71,80)(H,73,74)(H,75,76)(H,86,87)(H4,60,61,62)/t32-,37-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1