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

C28H36N4O4 — CID 162645679

IUPAC(3S)-3-(3-morpholin-4-ylphenyl)-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(N2CCOCC2)c1
InChIInChI=1S/C28H36N4O4/c33-26(34)18-25(22-3-1-5-24(17-22)31-13-15-36-16-14-31)28(35)32-12-10-20(19-32)6-8-23-9-7-21-4-2-11-29-27(21)30-23/h1,3,5,7,9,17,20,25H,2,4,6,8,10-16,18-19H2,(H,29,30)(H,33,34)/t20-,25+/m1/s1
InChIKeyHGWMSQIIHVZYGE-NLFFAJNJSA-N
MW492.62 g/mol
LogP3.32
Rot. Bonds8

About (3S)-3-(3-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162645679) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (3S)-3-(3-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162645679
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(3S)-3-(3-morpholin-4-ylphenyl)-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(N2CCOCC2)c1
InChIInChI=1S/C28H36N4O4/c33-26(34)18-25(22-3-1-5-24(17-22)31-13-15-36-16-14-31)28(35)32-12-10-20(19-32)6-8-23-9-7-21-4-2-11-29-27(21)30-23/h1,3,5,7,9,17,20,25H,2,4,6,8,10-16,18-19H2,(H,29,30)(H,33,34)/t20-,25+/m1/s1
InChIKeyHGWMSQIIHVZYGE-NLFFAJNJSA-N
XLogP3.32
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162645679) is (3S)-3-(3-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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(N2CCOCC2)c1.
What is the InChIKey of (3S)-3-(3-morpholin-4-ylphenyl)-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 HGWMSQIIHVZYGE-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H36N4O4/c33-26(34)18-25(22-3-1-5-24(17-22)31-13-15-36-16-14-31)28(35)32-12-10-20(19-32)6-8-23-9-7-21-4-2-11-29-27(21)30-23/h1,3,5,7,9,17,20,25H,2,4,6,8,10-16,18-19H2,(H,29,30)(H,33,34)/t20-,25+/m1/s1.
What are the key properties of (3S)-3-(3-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 492.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-morpholin-4-ylphenyl)-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 162645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).