(2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid

C33H48IN3O5P2 — CID 170052317

About (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid

(2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid (PubChem CID 170052317) has the molecular formula C33H48IN3O5P2 and a molecular weight of 755.61 g/mol. Its IUPAC name is (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid
• PubChem CID: 170052317
• Molecular Formula: C33H48IN3O5P2
• Molecular Weight: 755.61 g/mol
• Exact Mass: 755.21
• IUPAC Name: (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid
• SMILES: COc1cc(CCCCC(P)(I)C2CCN([C@H](C(=O)O)c3cc(P)ccc3COC3CCOCC3)C2)nc2c1CCCN2C
• InChI: InChI=1S/C33H48IN3O5P2/c1-36-14-5-7-27-29(40-2)18-24(35-31(27)36)6-3-4-13-33(34,44)23-10-15-37(20-23)30(32(38)39)28-19-26(43)9-8-22(28)21-42-25-11-16-41-17-12-25/h8-9,18-19,23,25,30H,3-7,10-17,20-21,43-44H2,1-2H3,(H,38,39)/t23?,30-,33?/m0/s1
• InChIKey: LXXUHJZIBZTDAL-KNMUEJNMSA-N
• XLogP: 5.54
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid?

The IUPAC name of (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid (CID 170052317) is (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid.

What is the SMILES notation for (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid?

The canonical SMILES for (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid is COc1cc(CCCCC(P)(I)C2CCN([C@H](C(=O)O)c3cc(P)ccc3COC3CCOCC3)C2)nc2c1CCCN2C.

What is the InChIKey of (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid?

The InChIKey is LXXUHJZIBZTDAL-KNMUEJNMSA-N. The full InChI is InChI=1S/C33H48IN3O5P2/c1-36-14-5-7-27-29(40-2)18-24(35-31(27)36)6-3-4-13-33(34,44)23-10-15-37(20-23)30(32(38)39)28-19-26(43)9-8-22(28)21-42-25-11-16-41-17-12-25/h8-9,18-19,23,25,30H,3-7,10-17,20-21,43-44H2,1-2H3,(H,38,39)/t23?,30-,33?/m0/s1.

What are the key properties of (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid?

(2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid has a molecular weight of 755.61 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid is sourced from PubChem (CID 170052317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).