(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C28H39N4O2P — CID 170052089

About (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 170052089) has the molecular formula C28H39N4O2P and a molecular weight of 494.62 g/mol. Its IUPAC name is (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170052089
• Molecular Formula: C28H39N4O2P
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.28
• IUPAC Name: (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1cccnc1C1CCC1)N1CCC([C@@H](P)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H39N4O2P/c33-28(34)26(23-10-5-15-29-25(23)19-6-3-7-19)32-17-14-21(18-32)24(35)11-2-1-9-22-13-12-20-8-4-16-30-27(20)31-22/h5,10,12-13,15,19,21,24,26H,1-4,6-9,11,14,16-18,35H2,(H,30,31)(H,33,34)/t21?,24-,26+/m0/s1
• InChIKey: RWDCGBGFNBWRCC-HRFJKEBLSA-N
• XLogP: 5.21
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 170052089) is (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](c1cccnc1C1CCC1)N1CCC([C@@H](P)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is RWDCGBGFNBWRCC-HRFJKEBLSA-N. The full InChI is InChI=1S/C28H39N4O2P/c33-28(34)26(23-10-5-15-29-25(23)19-6-3-7-19)32-17-14-21(18-32)24(35)11-2-1-9-22-13-12-20-8-4-16-30-27(20)31-22/h5,10,12-13,15,19,21,24,26H,1-4,6-9,11,14,16-18,35H2,(H,30,31)(H,33,34)/t21?,24-,26+/m0/s1.

What are the key properties of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 494.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[3-[(1S)-1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170052089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).