(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

C26H31ClF2N4O3 — CID 146208806

IUPAC(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C26H31ClF2N4O3/c27-22-19(5-1-6-20(22)28)24(34)32-21(25(35)36)10-15-33-14-3-11-26(29,16-33)12-9-18-8-7-17-4-2-13-30-23(17)31-18/h1,5-8,21H,2-4,9-16H2,(H,30,31)(H,32,34)(H,35,36)/t21-,26+/m0/s1
InChIKeyVPJLAOZDLIETGR-HFZDXXHNSA-N
MW521.01 g/mol
LogP4.24
Rot. Bonds9

About (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146208806) has the molecular formula C26H31ClF2N4O3 and a molecular weight of 521.01 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146208806
Molecular FormulaC26H31ClF2N4O3
Molecular Weight521.01 g/mol
Exact Mass520.21
IUPAC Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C26H31ClF2N4O3/c27-22-19(5-1-6-20(22)28)24(34)32-21(25(35)36)10-15-33-14-3-11-26(29,16-33)12-9-18-8-7-17-4-2-13-30-23(17)31-18/h1,5-8,21H,2-4,9-16H2,(H,30,31)(H,32,34)(H,35,36)/t21-,26+/m0/s1
InChIKeyVPJLAOZDLIETGR-HFZDXXHNSA-N
XLogP4.24
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid
CID 70696326
(S)-2-Benzoylamino-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 18346107
N-(2,6-dichlorobenzoyl)-4-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylacetyl)amino]-L-phenylalanine
CID 59665407
N-(2,6-Dichlorobenzoyl)-3-(5-{3-[6-(methylamino)pyridin-2-yl]propyl}pyridin-2-yl)-L-alanine
CID 68899361
(S)-2-Benzoylamino-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44393875
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid
CID 70683715
2-[(3-Fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394404
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394578
2-[(2-Fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394595
2-[(4-Fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394597
(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394720
(S)-2-(4,4-difluorocyclohexane-1-
CID 146192717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146208806) is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is VPJLAOZDLIETGR-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H31ClF2N4O3/c27-22-19(5-1-6-20(22)28)24(34)32-21(25(35)36)10-15-33-14-3-11-26(29,16-33)12-9-18-8-7-17-4-2-13-30-23(17)31-18/h1,5-8,21H,2-4,9-16H2,(H,30,31)(H,32,34)(H,35,36)/t21-,26+/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 521.01 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).