(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

C29H39N5O4 — CID 146208928

IUPAC(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C29H39N5O4/c35-28(26-9-5-15-34(26)18-21-6-2-1-3-7-21)32-25(29(36)37)12-16-33-19-24(20-33)38-17-13-23-11-10-22-8-4-14-30-27(22)31-23/h1-3,6-7,10-11,24-26H,4-5,8-9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t25-,26-/m0/s1
InChIKeyAGAQCFYHXCSVIK-UIOOFZCWSA-N
MW521.66 g/mol
LogP2.31
Rot. Bonds12

About (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146208928) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
PubChem CID146208928
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C29H39N5O4/c35-28(26-9-5-15-34(26)18-21-6-2-1-3-7-21)32-25(29(36)37)12-16-33-19-24(20-33)38-17-13-23-11-10-22-8-4-14-30-27(22)31-23/h1-3,6-7,10-11,24-26H,4-5,8-9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t25-,26-/m0/s1
InChIKeyAGAQCFYHXCSVIK-UIOOFZCWSA-N
XLogP2.31
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-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-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146208928) is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The InChIKey is AGAQCFYHXCSVIK-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H39N5O4/c35-28(26-9-5-15-34(26)18-21-6-2-1-3-7-21)32-25(29(36)37)12-16-33-19-24(20-33)38-17-13-23-11-10-22-8-4-14-30-27(22)31-23/h1-3,6-7,10-11,24-26H,4-5,8-9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid has a molecular weight of 521.66 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is sourced from PubChem (CID 146208928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).