2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid

C29H31FN4O4 — CID 69078995

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)CC2=O)cc1)C(=O)O
InChIInChI=1S/C29H31FN4O4/c1-3-21-15-22(30)12-18(2)27(21)28(36)33-24(29(37)38)13-19-7-9-23(10-8-19)34-17-20(14-26(34)35)16-32-25-6-4-5-11-31-25/h4-12,15,20,24H,3,13-14,16-17H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)
InChIKeyCQQDOHOVKFJLNY-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.98
Rot. Bonds10

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid (PubChem CID 69078995) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid
PubChem CID69078995
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)CC2=O)cc1)C(=O)O
InChIInChI=1S/C29H31FN4O4/c1-3-21-15-22(30)12-18(2)27(21)28(36)33-24(29(37)38)13-19-7-9-23(10-8-19)34-17-20(14-26(34)35)16-32-25-6-4-5-11-31-25/h4-12,15,20,24H,3,13-14,16-17H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)
InChIKeyCQQDOHOVKFJLNY-UHFFFAOYSA-N
XLogP3.98
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid (CID 69078995) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)CC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid?
The InChIKey is CQQDOHOVKFJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-3-21-15-22(30)12-18(2)27(21)28(36)33-24(29(37)38)13-19-7-9-23(10-8-19)34-17-20(14-26(34)35)16-32-25-6-4-5-11-31-25/h4-12,15,20,24H,3,13-14,16-17H2,1-2H3,(H,31,32)(H,33,36)(H,37,38).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid has a molecular weight of 518.59 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[2-oxo-4-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69078995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).