(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C24H28ClN3O3 — CID 162677147

IUPAC(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O3/c25-19-5-1-3-18(13-19)21(14-22(29)30)24(31)28-12-10-16(15-28)6-8-20-9-7-17-4-2-11-26-23(17)27-20/h1,3,5,7,9,13,16,21H,2,4,6,8,10-12,14-15H2,(H,26,27)(H,29,30)/t16-,21+/m1/s1
InChIKeyZMWIYVLLRRYJEL-IERDGZPVSA-N
MW441.96 g/mol
LogP4.13
Rot. Bonds7

About (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162677147) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162677147
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O3/c25-19-5-1-3-18(13-19)21(14-22(29)30)24(31)28-12-10-16(15-28)6-8-20-9-7-17-4-2-11-26-23(17)27-20/h1,3,5,7,9,13,16,21H,2,4,6,8,10-12,14-15H2,(H,26,27)(H,29,30)/t16-,21+/m1/s1
InChIKeyZMWIYVLLRRYJEL-IERDGZPVSA-N
XLogP4.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162677147) is (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZMWIYVLLRRYJEL-IERDGZPVSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-19-5-1-3-18(13-19)21(14-22(29)30)24(31)28-12-10-16(15-28)6-8-20-9-7-17-4-2-11-26-23(17)27-20/h1,3,5,7,9,13,16,21H,2,4,6,8,10-12,14-15H2,(H,26,27)(H,29,30)/t16-,21+/m1/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 441.96 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 162677147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).