Structural Complex
Chemical ID: A1CYR
IUPAC Name: (2S)-(2,6-difluorobenzamido)(4-hydroxy-1-{[(2S)-1-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)pyrrolidin-2-yl]methyl}piperidin-4-yl)acetic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)Nc1ccc(CC(=O)N2CCC[C@H]2CN2CCC(CNC(=O)c3ccccc3)CC2)cc1
InChI: InChI=1S/C33H39N5O3/c39-31(22-25-13-15-29(16-14-25)36-33(41)35-28-10-5-2-6-11-28)38-19-7-12-30(38)24-37-20-17-26(18-21-37)23-34-32(40)27-8-3-1-4-9-27/h1-6,8-11,13-16,26,30H,7,12,17-24H2,(H,34,40)(H2,35,36,41)/t30-/m0/s1
InChI Key: PLJDNADCKOCWTN-PMERELPUSA-N
Physiochemical Descriptor:
Formula: C35 H39 F2 N5 O6
Molecular weight: 663.711
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 48
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-(2,6-difluorobenzamido)(4-hydroxy-1-{[(2S)-1-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)pyrrolidin-2-yl]methyl}piperidin-4-yl)acetic acid
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[[2,6-bis(fluoranyl)phenyl]carbonylamino]-2-[1-[[(2~{S})-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]pyrrolidin-2-yl]methyl]-4-oxidanyl-piperidin-4-yl]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1ccccc1NC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1CN1CCC(O)(CC1)C(NC(=O)c1c(F)cccc1F)C(=O)O
InChI InChI 1.06 InChI=1S/C35H39F2N5O6/c1-22-6-2-3-10-28(22)39-34(47)38-24-13-11-23(12-14-24)20-29(43)42-17-5-7-25(42)21-41-18-15-35(48,16-19-41)31(33(45)46)40-32(44)30-26(36)8-4-9-27(30)37/h2-4,6,8-14,25,31,48H,5,7,15-21H2,1H3,(H,40,44)(H,45,46)(H2,38,39,47)/t25-,31+/m0/s1
InChIKey InChI 1.06 MTKQIGZCFWWMGF-VVFBEHOQSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCC[C@H]3CN4CCC(O)(CC4)[C@H](NC(=O)c5c(F)cccc5F)C(O)=O)cc2
SMILES CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCC[CH]3CN4CCC(O)(CC4)[CH](NC(=O)c5c(F)cccc5F)C(O)=O)cc2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCC[C@H]3CN4CCC(CC4)([C@@H](C(=O)O)NC(=O)c5c(cccc5F)F)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCCC3CN4CCC(CC4)(C(C(=O)O)NC(=O)c5c(cccc5F)F)O
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