(2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid

C58H74F2N6O9 — CID 146431660

About (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid

(2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid (PubChem CID 146431660) has the molecular formula C58H74F2N6O9 and a molecular weight of 1037.26 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid
• PubChem CID: 146431660
• Molecular Formula: C58H74F2N6O9
• Molecular Weight: 1037.26 g/mol
• Exact Mass: 1036.55
• IUPAC Name: (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCO3)C2)nc2c1CC(C1CC[C@@H](c3ccc(F)cc3[C@@H](C(=O)O)N3CC[C@H](OCCCCc4ccc5c(n4)NCCC5)C3)OC1)CN2
• InChI: InChI=1S/C58H74F2N6O9/c1-71-52-31-42(10-3-5-26-73-44-20-23-65(33-44)53(57(67)68)47-29-39(59)14-17-45(47)50-11-7-27-74-50)64-56-49(52)28-38(32-62-56)37-13-19-51(75-35-37)46-18-15-40(60)30-48(46)54(58(69)70)66-24-21-43(34-66)72-25-4-2-9-41-16-12-36-8-6-22-61-55(36)63-41/h12,14-18,29-31,37-38,43-44,50-51,53-54H,2-11,13,19-28,32-35H2,1H3,(H,61,63)(H,62,64)(H,67,68)(H,69,70)/t37?,38?,43-,44+,50-,51-,53+,54-/m0/s1
• InChIKey: GYJOIBOEHCVYMH-CLWZLPIASA-N
• XLogP: 9.20
• TPSA: 177.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.26
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid?

The IUPAC name of (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid (CID 146431660) is (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid.

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

The canonical SMILES for (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid is COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCO3)C2)nc2c1CC(C1CC[C@@H](c3ccc(F)cc3[C@@H](C(=O)O)N3CC[C@H](OCCCCc4ccc5c(n4)NCCC5)C3)OC1)CN2.

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

The InChIKey is GYJOIBOEHCVYMH-CLWZLPIASA-N. The full InChI is InChI=1S/C58H74F2N6O9/c1-71-52-31-42(10-3-5-26-73-44-20-23-65(33-44)53(57(67)68)47-29-39(59)14-17-45(47)50-11-7-27-74-50)64-56-49(52)28-38(32-62-56)37-13-19-51(75-35-37)46-18-15-40(60)30-48(46)54(58(69)70)66-24-21-43(34-66)72-25-4-2-9-41-16-12-36-8-6-22-61-55(36)63-41/h12,14-18,29-31,37-38,43-44,50-51,53-54H,2-11,13,19-28,32-35H2,1H3,(H,61,63)(H,62,64)(H,67,68)(H,69,70)/t37?,38?,43-,44+,50-,51-,53+,54-/m0/s1.

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

(2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid has a molecular weight of 1037.26 g/mol, XLogP of 9.20, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[4-[6-[(6S)-6-[2-[(S)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-fluorophenyl]oxan-3-yl]-4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 146431660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).