(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C44H55N9O12S2 MolecularWeight: 966.0906

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CS)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NC(CS)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CS)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O

InChI

InChI=1S/C44H55N9O12S2/c45-30(23-66)39(59)47-20-36(56)46-21-37(57)49-32(18-25-5-2-1-3-6-25)43(63)53-16-4-7-35(53)42(62)51-31(17-26-8-12-28(54)13-9-26)40(60)48-22-38(58)50-34(24-67)41(61)52-33(44(64)65)19-27-10-14-29(55)15-11-27/h1-3,5-6,8-15,30-35,54-55,66-67H,4,7,16-24,45H2,(H,46,56)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,62)(H,52,61)(H,64,65)/t30-,31-,32-,33-,34-,35-/m0/s1