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

C31H27F2N3O6 — CID 146567278

IUPAC(2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C#N)cnc23)c(OC)c1
InChIInChI=1S/C31H27F2N3O6/c1-4-42-16-17-11-25(40-2)27(26(12-17)41-3)20-9-8-19(21-10-18(14-34)15-35-29(20)21)13-24(31(38)39)36-30(37)28-22(32)6-5-7-23(28)33/h5-12,15,24H,4,13,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1
InChIKeyBUJWXAOVDULTDY-DEOSSOPVSA-N
MW575.57 g/mol
LogP5.03
Rot. Bonds11

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

(2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146567278) has the molecular formula C31H27F2N3O6 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146567278
Molecular FormulaC31H27F2N3O6
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Name(2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C#N)cnc23)c(OC)c1
InChIInChI=1S/C31H27F2N3O6/c1-4-42-16-17-11-25(40-2)27(26(12-17)41-3)20-9-8-19(21-10-18(14-34)15-35-29(20)21)13-24(31(38)39)36-30(37)28-22(32)6-5-7-23(28)33/h5-12,15,24H,4,13,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1
InChIKeyBUJWXAOVDULTDY-DEOSSOPVSA-N
XLogP5.03
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146567278) is (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C#N)cnc23)c(OC)c1.
What is the InChIKey of (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is BUJWXAOVDULTDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27F2N3O6/c1-4-42-16-17-11-25(40-2)27(26(12-17)41-3)20-9-8-19(21-10-18(14-34)15-35-29(20)21)13-24(31(38)39)36-30(37)28-22(32)6-5-7-23(28)33/h5-12,15,24H,4,13,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1.
What are the key properties of (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 575.57 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).