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

C55H70N6O6 — CID 146433065

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

2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433065) has the molecular formula C55H70N6O6 and a molecular weight of 911.20 g/mol. Its IUPAC name is 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146433065
• Molecular Formula: C55H70N6O6
• Molecular Weight: 911.20 g/mol
• Exact Mass: 910.54
• IUPAC Name: 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccc(C2CCc3ccc(CCCCO[C@H]4CCN([C@H](C(=O)O)c5ccccc5C5CC5)C4)nc3N2)cc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C55H70N6O6/c62-54(63)50(46-13-4-3-12-45(46)36-14-15-36)60-29-26-44(34-60)67-32-7-5-11-42-23-19-39-21-25-49(59-53(39)58-42)40-20-24-47(48(33-40)37-16-17-37)51(55(64)65)61-30-27-43(35-61)66-31-6-1-2-10-41-22-18-38-9-8-28-56-52(38)57-41/h3-4,12-13,18-20,22-24,33,36-37,43-44,49-51H,1-2,5-11,14-17,21,25-32,34-35H2,(H,56,57)(H,58,59)(H,62,63)(H,64,65)/t43-,44+,49?,50+,51?/m1/s1
• InChIKey: PDDZIFSJEYOHHT-XSIAGBNWSA-N
• XLogP: 9.56
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.20
LogP ≤ 5	9.56
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 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 146433065) is 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccc(C2CCc3ccc(CCCCO[C@H]4CCN([C@H](C(=O)O)c5ccccc5C5CC5)C4)nc3N2)cc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is PDDZIFSJEYOHHT-XSIAGBNWSA-N. The full InChI is InChI=1S/C55H70N6O6/c62-54(63)50(46-13-4-3-12-45(46)36-14-15-36)60-29-26-44(34-60)67-32-7-5-11-42-23-19-39-21-25-49(59-53(39)58-42)40-20-24-47(48(33-40)37-16-17-37)51(55(64)65)61-30-27-43(35-61)66-31-6-1-2-10-41-22-18-38-9-8-28-56-52(38)57-41/h3-4,12-13,18-20,22-24,33,36-37,43-44,49-51H,1-2,5-11,14-17,21,25-32,34-35H2,(H,56,57)(H,58,59)(H,62,63)(H,64,65)/t43-,44+,49?,50+,51?/m1/s1.

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

2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 911.20 g/mol, XLogP of 9.56, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[(3S)-1-[(S)-carboxy-(2-cyclopropylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-2-cyclopropylphenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).