(2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid

C32H45FN3O5P — CID 170053932

About (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid

(2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 170053932) has the molecular formula C32H45FN3O5P and a molecular weight of 601.70 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170053932
• Molecular Formula: C32H45FN3O5P
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.31
• IUPAC Name: (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCC[C@@H](P)C2CCN([C@H](C(=O)O)c3cc(F)ccc3COC3CCOCC3)C2)nc2c1CCCN2
• InChI: InChI=1S/C32H45FN3O5P/c1-39-28-18-24(35-31-26(28)6-4-13-34-31)5-2-3-7-29(42)21-10-14-36(19-21)30(32(37)38)27-17-23(33)9-8-22(27)20-41-25-11-15-40-16-12-25/h8-9,17-18,21,25,29-30H,2-7,10-16,19-20,42H2,1H3,(H,34,35)(H,37,38)/t21?,29-,30+/m1/s1
• InChIKey: REHWAEPPBIQELY-DDQVKISJSA-N
• XLogP: 5.39
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid (CID 170053932) is (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-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-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid is COc1cc(CCCC[C@@H](P)C2CCN([C@H](C(=O)O)c3cc(F)ccc3COC3CCOCC3)C2)nc2c1CCCN2.

What is the InChIKey of (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is REHWAEPPBIQELY-DDQVKISJSA-N. The full InChI is InChI=1S/C32H45FN3O5P/c1-39-28-18-24(35-31-26(28)6-4-13-34-31)5-2-3-7-29(42)21-10-14-36(19-21)30(32(37)38)27-17-23(33)9-8-22(27)20-41-25-11-15-40-16-12-25/h8-9,17-18,21,25,29-30H,2-7,10-16,19-20,42H2,1H3,(H,34,35)(H,37,38)/t21?,29-,30+/m1/s1.

What are the key properties of (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid?

(2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 601.70 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170053932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).