(2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid

C52H69N7O5 — CID 142418939

About (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid

(2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 142418939) has the molecular formula C52H69N7O5 and a molecular weight of 872.17 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid
• PubChem CID: 142418939
• Molecular Formula: C52H69N7O5
• Molecular Weight: 872.17 g/mol
• Exact Mass: 871.54
• IUPAC Name: (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid
• SMILES: CCc1cc(C2CCc3ccc(CCCCCN(C)[C@@H]4CCN([C@H](C(=O)O)c5ccccc5)C4)nc3N2)ccc1[C@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C52H69N7O5/c1-3-36-32-40(21-25-45(36)48(52(62)63)59-34-44(35-59)64-31-12-6-10-18-41-23-19-38-16-13-28-53-49(38)54-41)46-26-22-39-20-24-42(55-50(39)56-46)17-9-5-11-29-57(2)43-27-30-58(33-43)47(51(60)61)37-14-7-4-8-15-37/h4,7-8,14-15,19-21,23-25,32,43-44,46-48H,3,5-6,9-13,16-18,22,26-31,33-35H2,1-2H3,(H,53,54)(H,55,56)(H,60,61)(H,62,63)/t43-,46?,47+,48-/m1/s1
• InChIKey: BSSLROPRDPHJSZ-DUKZOUAKSA-N
• XLogP: 8.28
• TPSA: 143.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.17
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid (CID 142418939) is (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid is CCc1cc(C2CCc3ccc(CCCCCN(C)[C@@H]4CCN([C@H](C(=O)O)c5ccccc5)C4)nc3N2)ccc1[C@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid?

The InChIKey is BSSLROPRDPHJSZ-DUKZOUAKSA-N. The full InChI is InChI=1S/C52H69N7O5/c1-3-36-32-40(21-25-45(36)48(52(62)63)59-34-44(35-59)64-31-12-6-10-18-41-23-19-38-16-13-28-53-49(38)54-41)46-26-22-39-20-24-42(55-50(39)56-46)17-9-5-11-29-57(2)43-27-30-58(33-43)47(51(60)61)37-14-7-4-8-15-37/h4,7-8,14-15,19-21,23-25,32,43-44,46-48H,3,5-6,9-13,16-18,22,26-31,33-35H2,1-2H3,(H,53,54)(H,55,56)(H,60,61)(H,62,63)/t43-,46?,47+,48-/m1/s1.

What are the key properties of (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid?

(2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 872.17 g/mol, XLogP of 8.28, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[5-[7-[4-[(R)-carboxy-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]methyl]-3-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl-methylamino]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 142418939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).