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

C32H31F2N3O7 — CID 146614786

IUPAC(2S)-2-[(4-acetamido-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(NC(C)=O)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C32H31F2N3O7/c1-5-44-16-18-11-26(42-3)28(27(12-18)43-4)22-9-8-19(21-7-6-10-35-30(21)22)13-25(32(40)41)37-31(39)29-23(33)14-20(15-24(29)34)36-17(2)38/h6-12,14-15,25H,5,13,16H2,1-4H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyUIJLUQCUAZQIPZ-VWLOTQADSA-N
MW607.61 g/mol
LogP5.12
Rot. Bonds12

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

(2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146614786) has the molecular formula C32H31F2N3O7 and a molecular weight of 607.61 g/mol. Its IUPAC name is (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
PubChem CID146614786
Molecular FormulaC32H31F2N3O7
Molecular Weight607.61 g/mol
Exact Mass607.21
IUPAC Name(2S)-2-[(4-acetamido-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(NC(C)=O)cc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C32H31F2N3O7/c1-5-44-16-18-11-26(42-3)28(27(12-18)43-4)22-9-8-19(21-7-6-10-35-30(21)22)13-25(32(40)41)37-31(39)29-23(33)14-20(15-24(29)34)36-17(2)38/h6-12,14-15,25H,5,13,16H2,1-4H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyUIJLUQCUAZQIPZ-VWLOTQADSA-N
XLogP5.12
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146614786) is (2S)-2-[(4-acetamido-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-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamido-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(NC(C)=O)cc3F)C(=O)O)c3cccnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The InChIKey is UIJLUQCUAZQIPZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H31F2N3O7/c1-5-44-16-18-11-26(42-3)28(27(12-18)43-4)22-9-8-19(21-7-6-10-35-30(21)22)13-25(32(40)41)37-31(39)29-23(33)14-20(15-24(29)34)36-17(2)38/h6-12,14-15,25H,5,13,16H2,1-4H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 607.61 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).