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

C53H70N6O7 — CID 142418916

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

(2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid (PubChem CID 142418916) has the molecular formula C53H70N6O7 and a molecular weight of 903.18 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid
• PubChem CID: 142418916
• Molecular Formula: C53H70N6O7
• Molecular Weight: 903.18 g/mol
• Exact Mass: 902.53
• IUPAC Name: (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid
• SMILES: CCc1ccc(C2CNc3nc(CCCCCO[C@@H]4CCN([C@@H](C(=O)O)c5ccccc5OC)C4)ccc3C2)cc1[C@@H](C(=O)O)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C53H70N6O7/c1-3-36-18-19-38(32-46(36)49(53(62)63)59-28-25-44(35-59)66-30-10-4-6-14-41-22-20-37-13-12-26-54-50(37)56-41)40-31-39-21-23-42(57-51(39)55-33-40)15-7-5-11-29-65-43-24-27-58(34-43)48(52(60)61)45-16-8-9-17-47(45)64-2/h8-9,16-23,32,40,43-44,48-49H,3-7,10-15,24-31,33-35H2,1-2H3,(H,54,56)(H,55,57)(H,60,61)(H,62,63)/t40?,43-,44-,48-,49+/m1/s1
• InChIKey: NPBDVZQEHLPISD-VEKKVWGCSA-N
• XLogP: 8.42
• TPSA: 158.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid (CID 142418916) is (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid.

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

The canonical SMILES for (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid is CCc1ccc(C2CNc3nc(CCCCCO[C@@H]4CCN([C@@H](C(=O)O)c5ccccc5OC)C4)ccc3C2)cc1[C@@H](C(=O)O)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is NPBDVZQEHLPISD-VEKKVWGCSA-N. The full InChI is InChI=1S/C53H70N6O7/c1-3-36-18-19-38(32-46(36)49(53(62)63)59-28-25-44(35-59)66-30-10-4-6-14-41-22-20-37-13-12-26-54-50(37)56-41)40-31-39-21-23-42(57-51(39)55-33-40)15-7-5-11-29-65-43-24-27-58(34-43)48(52(60)61)45-16-8-9-17-47(45)64-2/h8-9,16-23,32,40,43-44,48-49H,3-7,10-15,24-31,33-35H2,1-2H3,(H,54,56)(H,55,57)(H,60,61)(H,62,63)/t40?,43-,44-,48-,49+/m1/s1.

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

(2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid has a molecular weight of 903.18 g/mol, XLogP of 8.42, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[5-[6-[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]methyl]-4-ethylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-(2-methoxyphenyl)acetic acid is sourced from PubChem (CID 142418916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).