Structural Complex
Chemical ID: QHJ
IUPAC Name: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCS(=O)(=O)CC1CCCCC1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)CCN(Cc1ccccc1-c1ccccc1)C2
InChI: InChI=1S/C40H45N3O4S/c44-39(43(27-31-12-4-1-5-13-31)40(45)41-23-25-48(46,47)30-32-14-6-2-7-15-32)35-20-21-36-28-42(24-22-34(36)26-35)29-37-18-10-11-19-38(37)33-16-8-3-9-17-33/h1,3-5,8-13,16-21,26,32H,2,6-7,14-15,22-25,27-30H2,(H,41,45)
InChI Key: HWIQTIOBDOZOCR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C42 H46 Cl N3 O6 S
Molecular weight: 756.349
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 13
Heavy Atoms: 53
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(cyclohexylmethylsulfonyl)propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
InChI InChI 1.03 InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKey InChI 1.03 GZCIVAADWCIZJC-KDXMTYKHSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
SMILES CACTVS 3.385 Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6CCCCC6)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 155907147
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