(2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C50H63FN6O4 — CID 142419033

About (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 142419033) has the molecular formula C50H63FN6O4 and a molecular weight of 831.09 g/mol. Its IUPAC name is (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 142419033
• Molecular Formula: C50H63FN6O4
• Molecular Weight: 831.09 g/mol
• Exact Mass: 830.49
• IUPAC Name: (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1cccc(-c2ccc([C@H](C(=O)O)N3CC[C@](F)(CCCCCc4ccc5c(n4)NCCC5)C3)cc2)c1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C50H63FN6O4/c51-50(26-6-2-5-16-43-24-22-39-14-9-29-53-47(39)55-43)27-31-57(34-50)44(48(58)59)37-19-17-36(18-20-37)40-11-7-12-41(32-40)45(49(60)61)56-30-25-35(33-56)10-3-1-4-15-42-23-21-38-13-8-28-52-46(38)54-42/h7,11-12,17-24,32,35,44-45H,1-6,8-10,13-16,25-31,33-34H2,(H,52,54)(H,53,55)(H,58,59)(H,60,61)/t35-,44-,45-,50-/m1/s1
• InChIKey: JLSFVKJQDQJUKD-FQTWQAPSSA-N
• XLogP: 9.45
• TPSA: 130.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.09
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 142419033) is (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](c1cccc(-c2ccc([C@H](C(=O)O)N3CC[C@](F)(CCCCCc4ccc5c(n4)NCCC5)C3)cc2)c1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is JLSFVKJQDQJUKD-FQTWQAPSSA-N. The full InChI is InChI=1S/C50H63FN6O4/c51-50(26-6-2-5-16-43-24-22-39-14-9-29-53-47(39)55-43)27-31-57(34-50)44(48(58)59)37-19-17-36(18-20-37)40-11-7-12-41(32-40)45(49(60)61)56-30-25-35(33-56)10-3-1-4-15-42-23-21-38-13-8-28-52-46(38)54-42/h7,11-12,17-24,32,35,44-45H,1-6,8-10,13-16,25-31,33-34H2,(H,52,54)(H,53,55)(H,58,59)(H,60,61)/t35-,44-,45-,50-/m1/s1.

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

(2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 831.09 g/mol, XLogP of 9.45, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 142419033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).