1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid

C31H35ClN2O3 — CID 59393854

IUPAC1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid
SMILESCC[C@H](c1ccc(Cl)c(C)c1)N(C)c1cccc(-c2cc(C)c(C(=O)N(C)C3(C(=O)O)CC3)c(C)c2)c1
InChIInChI=1S/C31H35ClN2O3/c1-7-27(23-11-12-26(32)19(2)15-23)33(5)25-10-8-9-22(18-25)24-16-20(3)28(21(4)17-24)29(35)34(6)31(13-14-31)30(36)37/h8-12,15-18,27H,7,13-14H2,1-6H3,(H,36,37)/t27-/m1/s1
InChIKeyNKPFXVOLMOKQQH-HHHXNRCGSA-N
MW519.09 g/mol
LogP7.21
Rot. Bonds8

About 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid

1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid (PubChem CID 59393854) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid
PubChem CID59393854
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Name1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid
SMILESCC[C@H](c1ccc(Cl)c(C)c1)N(C)c1cccc(-c2cc(C)c(C(=O)N(C)C3(C(=O)O)CC3)c(C)c2)c1
InChIInChI=1S/C31H35ClN2O3/c1-7-27(23-11-12-26(32)19(2)15-23)33(5)25-10-8-9-22(18-25)24-16-20(3)28(21(4)17-24)29(35)34(6)31(13-14-31)30(36)37/h8-12,15-18,27H,7,13-14H2,1-6H3,(H,36,37)/t27-/m1/s1
InChIKeyNKPFXVOLMOKQQH-HHHXNRCGSA-N
XLogP7.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid (CID 59393854) is 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid is CC[C@H](c1ccc(Cl)c(C)c1)N(C)c1cccc(-c2cc(C)c(C(=O)N(C)C3(C(=O)O)CC3)c(C)c2)c1.
What is the InChIKey of 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is NKPFXVOLMOKQQH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-7-27(23-11-12-26(32)19(2)15-23)33(5)25-10-8-9-22(18-25)24-16-20(3)28(21(4)17-24)29(35)34(6)31(13-14-31)30(36)37/h8-12,15-18,27H,7,13-14H2,1-6H3,(H,36,37)/t27-/m1/s1.
What are the key properties of 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid?
1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 519.09 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).