(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

C37H33F2N3O8 — CID 146615543

IUPAC(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C37H33F2N3O8/c1-4-49-20-21-15-30(47-2)32(31(16-21)48-3)26-13-12-22(25-11-8-14-40-34(25)26)17-29(36(44)45)42-35(43)33-27(38)18-23(19-28(33)39)41-37(46)50-24-9-6-5-7-10-24/h5-16,18-19,29H,4,17,20H2,1-3H3,(H,41,46)(H,42,43)(H,44,45)/t29-/m0/s1
InChIKeyYFIJBVKOCGAHAX-LJAQVGFWSA-N
MW685.68 g/mol
LogP6.77
Rot. Bonds13

About (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146615543) has the molecular formula C37H33F2N3O8 and a molecular weight of 685.68 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
PubChem CID146615543
Molecular FormulaC37H33F2N3O8
Molecular Weight685.68 g/mol
Exact Mass685.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C37H33F2N3O8/c1-4-49-20-21-15-30(47-2)32(31(16-21)48-3)26-13-12-22(25-11-8-14-40-34(25)26)17-29(36(44)45)42-35(43)33-27(38)18-23(19-28(33)39)41-37(46)50-24-9-6-5-7-10-24/h5-16,18-19,29H,4,17,20H2,1-3H3,(H,41,46)(H,42,43)(H,44,45)/t29-/m0/s1
InChIKeyYFIJBVKOCGAHAX-LJAQVGFWSA-N
XLogP6.77
TPSA145.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146615543) is (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The InChIKey is YFIJBVKOCGAHAX-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H33F2N3O8/c1-4-49-20-21-15-30(47-2)32(31(16-21)48-3)26-13-12-22(25-11-8-14-40-34(25)26)17-29(36(44)45)42-35(43)33-27(38)18-23(19-28(33)39)41-37(46)50-24-9-6-5-7-10-24/h5-16,18-19,29H,4,17,20H2,1-3H3,(H,41,46)(H,42,43)(H,44,45)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 685.68 g/mol, XLogP of 6.77, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).