(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid

C35H25ClF2N4O4 — CID 146566977

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1)c1ccccc1
InChIInChI=1S/C35H25ClF2N4O4/c1-19(21-6-3-2-4-7-21)41-33(43)23-15-28(37)31(29(38)16-23)34(44)42-30(35(45)46)17-22-10-12-26(32-24(22)8-5-13-40-32)25-11-9-20(18-39)14-27(25)36/h2-16,19,30H,17H2,1H3,(H,41,43)(H,42,44)(H,45,46)/t19-,30+/m1/s1
InChIKeyRNKQCSUHJKAPBY-QTEAWJPNSA-N
MW639.06 g/mol
LogP6.62
Rot. Bonds9

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid (PubChem CID 146566977) has the molecular formula C35H25ClF2N4O4 and a molecular weight of 639.06 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid
PubChem CID146566977
Molecular FormulaC35H25ClF2N4O4
Molecular Weight639.06 g/mol
Exact Mass638.15
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1)c1ccccc1
InChIInChI=1S/C35H25ClF2N4O4/c1-19(21-6-3-2-4-7-21)41-33(43)23-15-28(37)31(29(38)16-23)34(44)42-30(35(45)46)17-22-10-12-26(32-24(22)8-5-13-40-32)25-11-9-20(18-39)14-27(25)36/h2-16,19,30H,17H2,1H3,(H,41,43)(H,42,44)(H,45,46)/t19-,30+/m1/s1
InChIKeyRNKQCSUHJKAPBY-QTEAWJPNSA-N
XLogP6.62
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid (CID 146566977) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid is C[C@@H](NC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1)c1ccccc1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid?
The InChIKey is RNKQCSUHJKAPBY-QTEAWJPNSA-N. The full InChI is InChI=1S/C35H25ClF2N4O4/c1-19(21-6-3-2-4-7-21)41-33(43)23-15-28(37)31(29(38)16-23)34(44)42-30(35(45)46)17-22-10-12-26(32-24(22)8-5-13-40-32)25-11-9-20(18-39)14-27(25)36/h2-16,19,30H,17H2,1H3,(H,41,43)(H,42,44)(H,45,46)/t19-,30+/m1/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 639.06 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).