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

Systemtic Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]acetic acid Formula: C41H64N10O13S2 MolecularWeight: 969.13606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C41H64N10O13S2/c1-19(2)13-25(35(58)44-16-31(55)56)46-38(61)29-7-6-12-51(29)41(64)28(18-66)48-36(59)27(15-30(43)54)47-40(63)33(21(5)52)50-39(62)32(20(3)4)49-37(60)26(45-34(57)24(42)17-65)14-22-8-10-23(53)11-9-22/h8-11,19-21,24-29,32-33,52-53,65-66H,6-7,12-18,42H2,1-5H3,(H2,43,54)(H,44,58)(H,45,57)(H,46,61)(H,47,63)(H,48,59)(H,49,60)(H,50,62)(H,55,56)/t21-,24+,25+,26+,27+,28+,29+,32+,33+/m1/s1