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

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]butanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]butanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]butanoyl]amino]propionic acid Formula: C40H64N12O12S2 MolecularWeight: 969.13936

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCN)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCN)C(=O)NC(C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C40H64N12O12S2/c1-19(2)31(51-36(59)26(48-32(55)23(43)17-65)15-21-6-8-22(53)9-7-21)38(61)47-25(11-13-42)34(57)49-27(16-30(44)54)35(58)50-28(18-66)39(62)52-14-4-5-29(52)37(60)46-24(10-12-41)33(56)45-20(3)40(63)64/h6-9,19-20,23-29,31,53,65-66H,4-5,10-18,41-43H2,1-3H3,(H2,44,54)(H,45,56)(H,46,60)(H,47,61)(H,48,55)(H,49,57)(H,50,58)(H,51,59)(H,63,64)/t20-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1