(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C36H37F3N2O5 — CID 170589004

IUPAC(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C4CC(F)(F)C4)cc3F)C(=O)O)cccc12
InChIInChI=1S/C36H37F3N2O5/c1-20-14-23(24-17-36(38,39)18-24)15-28(37)31(20)34(42)40-29(35(43)44)16-21-8-6-10-26-25(21)9-7-11-27(26)32-30(45-4)13-12-22(19-41(2)3)33(32)46-5/h6-15,24,29H,16-19H2,1-5H3,(H,40,42)(H,43,44)/t29-/m0/s1
InChIKeyRQODWNZKOZYNLB-LJAQVGFWSA-N
MW634.70 g/mol
LogP6.97
Rot. Bonds11

About (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170589004) has the molecular formula C36H37F3N2O5 and a molecular weight of 634.70 g/mol. Its IUPAC name is (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID170589004
Molecular FormulaC36H37F3N2O5
Molecular Weight634.70 g/mol
Exact Mass634.27
IUPAC Name(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C4CC(F)(F)C4)cc3F)C(=O)O)cccc12
InChIInChI=1S/C36H37F3N2O5/c1-20-14-23(24-17-36(38,39)18-24)15-28(37)31(20)34(42)40-29(35(43)44)16-21-8-6-10-26-25(21)9-7-11-27(26)32-30(45-4)13-12-22(19-41(2)3)33(32)46-5/h6-15,24,29H,16-19H2,1-5H3,(H,40,42)(H,43,44)/t29-/m0/s1
InChIKeyRQODWNZKOZYNLB-LJAQVGFWSA-N
XLogP6.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Firategrast
CID 9935681
US9850225, Example 1043
CID 118434861
US9872852, Example 186
CID 121460128
N-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]naphthalene-2-carboxamide
CID 4792186
4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 57393209
4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 57396685
4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 57396686
(2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(6-methoxynaphthalene-2-carbonyl)amino]-5-oxopentanoic acid
CID 137641195
US9850225, Example 1103
CID 118435133
(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
CID 170406013
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
CID 170587197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170589004) is (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C4CC(F)(F)C4)cc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is RQODWNZKOZYNLB-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37F3N2O5/c1-20-14-23(24-17-36(38,39)18-24)15-28(37)31(20)34(42)40-29(35(43)44)16-21-8-6-10-26-25(21)9-7-11-27(26)32-30(45-4)13-12-22(19-41(2)3)33(32)46-5/h6-15,24,29H,16-19H2,1-5H3,(H,40,42)(H,43,44)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 634.70 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170589004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).