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

C28H37N5O4 — CID 146208823

IUPAC(2S)-2-[[(2S)-1-phenylpyrrolidine-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]1CCCN1c1ccccc1
InChIInChI=1S/C28H37N5O4/c34-27(25-9-5-15-33(25)22-7-2-1-3-8-22)31-24(28(35)36)12-16-32-18-23(19-32)37-17-13-21-11-10-20-6-4-14-29-26(20)30-21/h1-3,7-8,10-11,23-25H,4-6,9,12-19H2,(H,29,30)(H,31,34)(H,35,36)/t24-,25-/m0/s1
InChIKeyCSONQPSMTWVFIS-DQEYMECFSA-N
MW507.64 g/mol
LogP2.31
Rot. Bonds11

About (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146208823) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
PubChem CID146208823
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name(2S)-2-[[(2S)-1-phenylpyrrolidine-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]1CCCN1c1ccccc1
InChIInChI=1S/C28H37N5O4/c34-27(25-9-5-15-33(25)22-7-2-1-3-8-22)31-24(28(35)36)12-16-32-18-23(19-32)37-17-13-21-11-10-20-6-4-14-29-26(20)30-21/h1-3,7-8,10-11,23-25H,4-6,9,12-19H2,(H,29,30)(H,31,34)(H,35,36)/t24-,25-/m0/s1
InChIKeyCSONQPSMTWVFIS-DQEYMECFSA-N
XLogP2.31
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146208823) is (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-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-phenylpyrrolidine-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]1CCCN1c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-phenylpyrrolidine-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 CSONQPSMTWVFIS-DQEYMECFSA-N. The full InChI is InChI=1S/C28H37N5O4/c34-27(25-9-5-15-33(25)22-7-2-1-3-8-22)31-24(28(35)36)12-16-32-18-23(19-32)37-17-13-21-11-10-20-6-4-14-29-26(20)30-21/h1-3,7-8,10-11,23-25H,4-6,9,12-19H2,(H,29,30)(H,31,34)(H,35,36)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-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 507.64 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-phenylpyrrolidine-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 146208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).