(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C31H37FN4O6 — CID 90388327

IUPAC(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C[C@H](CC(=O)O)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O
InChIInChI=1S/C31H37FN4O6/c1-31(2,3)17-22(16-25(38)39)34-29(41)26-28(40)27-23(15-20(18-33-27)14-19-7-9-21(32)10-8-19)36(30(26)42)13-12-35-11-5-4-6-24(35)37/h7-10,15,18,22,40H,4-6,11-14,16-17H2,1-3H3,(H,34,41)(H,38,39)/t22-/m0/s1
InChIKeyRIZJLMFPPJRMKM-QFIPXVFZSA-N
MW580.66 g/mol
LogP3.85
Rot. Bonds10

About (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 90388327) has the molecular formula C31H37FN4O6 and a molecular weight of 580.66 g/mol. Its IUPAC name is (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
PubChem CID90388327
Molecular FormulaC31H37FN4O6
Molecular Weight580.66 g/mol
Exact Mass580.27
IUPAC Name(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C[C@H](CC(=O)O)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O
InChIInChI=1S/C31H37FN4O6/c1-31(2,3)17-22(16-25(38)39)34-29(41)26-28(40)27-23(15-20(18-33-27)14-19-7-9-21(32)10-8-19)36(30(26)42)13-12-35-11-5-4-6-24(35)37/h7-10,15,18,22,40H,4-6,11-14,16-17H2,1-3H3,(H,34,41)(H,38,39)/t22-/m0/s1
InChIKeyRIZJLMFPPJRMKM-QFIPXVFZSA-N
XLogP3.85
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 90388327) is (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)C[C@H](CC(=O)O)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O.
What is the InChIKey of (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is RIZJLMFPPJRMKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37FN4O6/c1-31(2,3)17-22(16-25(38)39)34-29(41)26-28(40)27-23(15-20(18-33-27)14-19-7-9-21(32)10-8-19)36(30(26)42)13-12-35-11-5-4-6-24(35)37/h7-10,15,18,22,40H,4-6,11-14,16-17H2,1-3H3,(H,34,41)(H,38,39)/t22-/m0/s1.
What are the key properties of (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 580.66 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 90388327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).