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

C24H30N4O4 — CID 146209117

IUPAC(2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](OCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H30N4O4/c29-23(18-5-2-1-3-6-18)27-21(24(30)31)11-14-28-13-10-20(15-28)32-16-19-9-8-17-7-4-12-25-22(17)26-19/h1-3,5-6,8-9,20-21H,4,7,10-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21+/m1/s1
InChIKeyDTYFAPISTKXXLR-RTWAWAEBSA-N
MW438.53 g/mol
LogP2.30
Rot. Bonds9

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

(2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid (PubChem CID 146209117) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid
PubChem CID146209117
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](OCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H30N4O4/c29-23(18-5-2-1-3-6-18)27-21(24(30)31)11-14-28-13-10-20(15-28)32-16-19-9-8-17-7-4-12-25-22(17)26-19/h1-3,5-6,8-9,20-21H,4,7,10-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21+/m1/s1
InChIKeyDTYFAPISTKXXLR-RTWAWAEBSA-N
XLogP2.30
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)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 (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid (CID 146209117) is (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC[C@@H](OCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid?
The InChIKey is DTYFAPISTKXXLR-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-23(18-5-2-1-3-6-18)27-21(24(30)31)11-14-28-13-10-20(15-28)32-16-19-9-8-17-7-4-12-25-22(17)26-19/h1-3,5-6,8-9,20-21H,4,7,10-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid?
(2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-[(3R)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146209117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).