(2S)-2-[[(2S)-1-[3,5-bis(chloranyl)phenyl]sulfonyl-2-methyl-pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]amino]pentanoyl]amino]butanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[3,5-bis(chloranyl)phenyl]sulfonyl-2-methyl-pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]amino]pentanoyl]amino]butanoic acid Openeye Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-pyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]butanoic acid CAS Name: (2S)-2-[[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-2-pyrrolidinyl]-oxomethyl]amino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-[[(2-methylanilino)-oxomethyl]amino]phenyl]-1-oxoethyl]amino]-1-oxopentyl]amino]butanoic acid IUPAC Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid Traditional Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-prolyl]amino]-4-[[(2S)-3-methyl-2-[methyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]butyric acid Formula: C39H48Cl2N6O8S MolecularWeight: 831.80482

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCCC(C(=O)O)NC(=O)C1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C)N(C)C(=O)CC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4C

Isomeric SMILES

CCC(C)[C@@H](C(=O)NCC[C@@H](C(=O)O)NC(=O)[C@@]1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C)N(C)C(=O)CC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4C

InChI

InChI=1S/C39H48Cl2N6O8S/c1-6-24(2)34(46(5)33(48)20-26-12-14-29(15-13-26)43-38(53)45-31-11-8-7-10-25(31)3)35(49)42-18-16-32(36(50)51)44-37(52)39(4)17-9-19-47(39)56(54,55)30-22-27(40)21-28(41)23-30/h7-8,10-15,21-24,32,34H,6,9,16-20H2,1-5H3,(H,42,49)(H,44,52)(H,50,51)(H2,43,45,53)/t24?,32-,34-,39-/m0/s1