(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C93H84F9N15O12 — CID 157207970

IUPAC(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12
InChIInChI=1S/3C31H28F3N5O4/c3*1-15(2)36-18-12-22(33)27(23(34)13-18)29(40)37-24(31(42)43)14-19-6-7-20(28-35-9-10-39(19)28)26-16(3)21-11-17(32)5-8-25(21)38(4)30(26)41/h3*5-13,15,24,36H,14H2,1-4H3,(H,37,40)(H,42,43)/t3*24-/m000/s1
InChIKeyAROHBCPFWLGHAJ-QOBGEWPBSA-N
MW1774.77 g/mol
LogP14.47
Rot. Bonds24

About (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 157207970) has the molecular formula C93H84F9N15O12 and a molecular weight of 1774.77 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID157207970
Molecular FormulaC93H84F9N15O12
Molecular Weight1774.77 g/mol
Exact Mass1773.63
IUPAC Name(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12
InChIInChI=1S/3C31H28F3N5O4/c3*1-15(2)36-18-12-22(33)27(23(34)13-18)29(40)37-24(31(42)43)14-19-6-7-20(28-35-9-10-39(19)28)26-16(3)21-11-17(32)5-8-25(21)38(4)30(26)41/h3*5-13,15,24,36H,14H2,1-4H3,(H,37,40)(H,42,43)/t3*24-/m000/s1
InChIKeyAROHBCPFWLGHAJ-QOBGEWPBSA-N
XLogP14.47
TPSA353.19 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.77
LogP ≤ 514.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 127031842
CID 145948673
CID 145948673
4-(7-Fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(3-hydroxy-3-((4-methylpiperazin-1-yl)methyl)piper-idin-1-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163491
4-(7-Fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxy-4-(1-methylpyrrol-idin-2-yl)piperidin-1-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156164262
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-6-amino-2-[[(2R,3R)-2-[[(2R)-5-amino-2-[[(2R)-5-carbamimidamido-2-[[2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 145948694
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 127033027
2-[[1-Cyclohexyl-2-(7-fluoro-2-phenyl-quinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-guanidino-pentanoic acid
CID 5276202
3-Cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 5276167
2-Cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid
CID 5276168
2-[[1-Cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenyl-propanoic acid
CID 5276171
(2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid
CID 70794322
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 157207970) is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is AROHBCPFWLGHAJ-QOBGEWPBSA-N. The full InChI is InChI=1S/3C31H28F3N5O4/c3*1-15(2)36-18-12-22(33)27(23(34)13-18)29(40)37-24(31(42)43)14-19-6-7-20(28-35-9-10-39(19)28)26-16(3)21-11-17(32)5-8-25(21)38(4)30(26)41/h3*5-13,15,24,36H,14H2,1-4H3,(H,37,40)(H,42,43)/t3*24-/m000/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 1774.77 g/mol, XLogP of 14.47, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 157207970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).