(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid

C36H37F5N4O6 — CID 146566988

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)cc3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H37F5N4O6/c1-4-30(36(39,40)41)43-22-17-25(37)32(26(38)18-22)34(46)44-27(35(47)48)16-21-7-8-24(33-23(21)6-5-9-42-33)31-28(49-2)14-20(15-29(31)50-3)19-45-10-12-51-13-11-45/h5-9,14-15,17-18,27,30,43H,4,10-13,16,19H2,1-3H3,(H,44,46)(H,47,48)/t27-,30+/m0/s1
InChIKeyKFIGXNZUGXPKHT-BHBYDHKZSA-N
MW716.70 g/mol
LogP6.21
Rot. Bonds13

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146566988) has the molecular formula C36H37F5N4O6 and a molecular weight of 716.70 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
PubChem CID146566988
Molecular FormulaC36H37F5N4O6
Molecular Weight716.70 g/mol
Exact Mass716.26
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)cc3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H37F5N4O6/c1-4-30(36(39,40)41)43-22-17-25(37)32(26(38)18-22)34(46)44-27(35(47)48)16-21-7-8-24(33-23(21)6-5-9-42-33)31-28(49-2)14-20(15-29(31)50-3)19-45-10-12-51-13-11-45/h5-9,14-15,17-18,27,30,43H,4,10-13,16,19H2,1-3H3,(H,44,46)(H,47,48)/t27-,30+/m0/s1
InChIKeyKFIGXNZUGXPKHT-BHBYDHKZSA-N
XLogP6.21
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.70
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146566988) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)cc3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The InChIKey is KFIGXNZUGXPKHT-BHBYDHKZSA-N. The full InChI is InChI=1S/C36H37F5N4O6/c1-4-30(36(39,40)41)43-22-17-25(37)32(26(38)18-22)34(46)44-27(35(47)48)16-21-7-8-24(33-23(21)6-5-9-42-33)31-28(49-2)14-20(15-29(31)50-3)19-45-10-12-51-13-11-45/h5-9,14-15,17-18,27,30,43H,4,10-13,16,19H2,1-3H3,(H,44,46)(H,47,48)/t27-,30+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 716.70 g/mol, XLogP of 6.21, 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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).