(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

C42H40ClN3O4S — CID 155907143

IUPAC(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)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/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKeyOFVMPKFGKDQYKS-KDXMTYKHSA-N
MW718.32 g/mol
LogP8.61
Rot. Bonds12

About (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 155907143) has the molecular formula C42H40ClN3O4S and a molecular weight of 718.32 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID155907143
Molecular FormulaC42H40ClN3O4S
Molecular Weight718.32 g/mol
Exact Mass717.24
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)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/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKeyOFVMPKFGKDQYKS-KDXMTYKHSA-N
XLogP8.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.32
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (CID 155907143) is (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is OFVMPKFGKDQYKS-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)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/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 718.32 g/mol, XLogP of 8.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 155907143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).