(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-mercapto-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]hexanoic acid Formula: C56H78N12O13S3 MolecularWeight: 1223.48612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C56H78N12O13S3/c1-32(60-52(76)43(30-82)66-49(73)38(22-25-84-2)61-48(72)37(58)26-33-12-5-3-6-13-33)47(71)65-42(28-35-18-20-36(69)21-19-35)55(79)68-24-11-17-45(68)54(78)64-40(27-34-14-7-4-8-15-34)50(74)67-44(31-83)53(77)63-41(29-46(59)70)51(75)62-39(56(80)81)16-9-10-23-57/h3-8,12-15,18-21,32,37-45,69,82-83H,9-11,16-17,22-31,57-58H2,1-2H3,(H2,59,70)(H,60,76)(H,61,72)(H,62,75)(H,63,77)(H,64,78)(H,65,71)(H,66,73)(H,67,74)(H,80,81)/t32-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1