(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid

C28H39N4O2P — CID 170052322

About (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid

(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 170052322) has the molecular formula C28H39N4O2P and a molecular weight of 494.62 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170052322
• Molecular Formula: C28H39N4O2P
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.28
• IUPAC Name: (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
• SMILES: C[C@@H]1CCc2ccc(CCCCC(P)C3CCN([C@H](C(=O)O)c4cccnc4C4CC4)C3)nc2N1
• InChI: InChI=1S/C28H39N4O2P/c1-18-8-9-20-12-13-22(31-27(20)30-18)5-2-3-7-24(35)21-14-16-32(17-21)26(28(33)34)23-6-4-15-29-25(23)19-10-11-19/h4,6,12-13,15,18-19,21,24,26H,2-3,5,7-11,14,16-17,35H2,1H3,(H,30,31)(H,33,34)/t18-,21?,24?,26+/m1/s1
• InChIKey: RBCOLCGILBIJKC-VIJBKYBSSA-N
• XLogP: 5.20
• 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	5.20
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 (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid (CID 170052322) is (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid is C[C@@H]1CCc2ccc(CCCCC(P)C3CCN([C@H](C(=O)O)c4cccnc4C4CC4)C3)nc2N1.

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

The InChIKey is RBCOLCGILBIJKC-VIJBKYBSSA-N. The full InChI is InChI=1S/C28H39N4O2P/c1-18-8-9-20-12-13-22(31-27(20)30-18)5-2-3-7-24(35)21-14-16-32(17-21)26(28(33)34)23-6-4-15-29-25(23)19-10-11-19/h4,6,12-13,15,18-19,21,24,26H,2-3,5,7-11,14,16-17,35H2,1H3,(H,30,31)(H,33,34)/t18-,21?,24?,26+/m1/s1.

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

(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 494.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[5-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170052322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).