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

C31H27F2N3O6 — CID 146566978

IUPAC(2S)-2-[(4-cyano-2,6-difluorobenzoyl)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(C#N)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C31H27F2N3O6/c1-4-42-16-18-12-25(40-2)27(26(13-18)41-3)21-8-7-19(20-6-5-9-35-29(20)21)14-24(31(38)39)36-30(37)28-22(32)10-17(15-34)11-23(28)33/h5-13,24H,4,14,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1
InChIKeyLIZCDFNXVXHPMJ-DEOSSOPVSA-N
MW575.57 g/mol
LogP5.03
Rot. Bonds11

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

(2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146566978) has the molecular formula C31H27F2N3O6 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
PubChem CID146566978
Molecular FormulaC31H27F2N3O6
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Name(2S)-2-[(4-cyano-2,6-difluorobenzoyl)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(C#N)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C31H27F2N3O6/c1-4-42-16-18-12-25(40-2)27(26(13-18)41-3)21-8-7-19(20-6-5-9-35-29(20)21)14-24(31(38)39)36-30(37)28-22(32)10-17(15-34)11-23(28)33/h5-13,24H,4,14,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1
InChIKeyLIZCDFNXVXHPMJ-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

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

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Related Compounds

4-[[2-Fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
CID 155288301
2-[6-[[3-[3-[4-(Aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid
CID 155379411
2-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155379432
N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 155379453
Methyl 5-hydroxy-3-methoxy-2-methyl-6-[(quinolin-6-ylamino)methyl]benzoate
CID 44442034
US11116760, Example 6
CID 146565534
US11116760, Example 10
CID 146566639
US11116760, Example 18
CID 146566640
US11116760, Example 16
CID 146566786
US11116760, Example 43
CID 146566826
US11116760, Example 37
CID 146566916
US11116760, Example 23
CID 146566944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146566978) is (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-cyano-2,6-difluorobenzoyl)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(C#N)cc3F)C(=O)O)c3cccnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The InChIKey is LIZCDFNXVXHPMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27F2N3O6/c1-4-42-16-18-12-25(40-2)27(26(13-18)41-3)21-8-7-19(20-6-5-9-35-29(20)21)14-24(31(38)39)36-30(37)28-22(32)10-17(15-34)11-23(28)33/h5-13,24H,4,14,16H2,1-3H3,(H,36,37)(H,38,39)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]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)-2-[(4-cyano-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).