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

C60H79FN6O8 — CID 163740916

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

(2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid (PubChem CID 163740916) has the molecular formula C60H79FN6O8 and a molecular weight of 1031.32 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid
• PubChem CID: 163740916
• Molecular Formula: C60H79FN6O8
• Molecular Weight: 1031.32 g/mol
• Exact Mass: 1030.59
• IUPAC Name: (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid
• SMILES: CC1(C)CCCC(c2ccccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NC(C3CCNc5nc(CCOCC[C@@H]6CCN([C@@H](C(=O)O)c7cc(F)ccc7[C@@H]7CCCCO7)C6)ccc53)CC4)C2)O1
• InChI: InChI=1S/C60H79FN6O8/c1-60(2)28-9-14-53(75-60)46-11-3-4-12-48(46)54(58(68)69)67-31-25-44(38-67)73-32-7-5-10-42-18-15-40-16-22-51(65-56(40)63-42)45-23-29-62-57-49(45)21-19-43(64-57)27-35-72-34-26-39-24-30-66(37-39)55(59(70)71)50-36-41(61)17-20-47(50)52-13-6-8-33-74-52/h3-4,11-12,15,17-21,36,39,44-45,51-55H,5-10,13-14,16,22-35,37-38H2,1-2H3,(H,62,64)(H,63,65)(H,68,69)(H,70,71)/t39-,44+,45?,51?,52-,53?,54+,55+/m0/s1
• InChIKey: LHPZGCLUNCOCBR-WHYANKMOSA-N
• XLogP: 10.54
• TPSA: 167.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid (CID 163740916) is (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid.

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

The canonical SMILES for (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid is CC1(C)CCCC(c2ccccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NC(C3CCNc5nc(CCOCC[C@@H]6CCN([C@@H](C(=O)O)c7cc(F)ccc7[C@@H]7CCCCO7)C6)ccc53)CC4)C2)O1.

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

The InChIKey is LHPZGCLUNCOCBR-WHYANKMOSA-N. The full InChI is InChI=1S/C60H79FN6O8/c1-60(2)28-9-14-53(75-60)46-11-3-4-12-48(46)54(58(68)69)67-31-25-44(38-67)73-32-7-5-10-42-18-15-40-16-22-51(65-56(40)63-42)45-23-29-62-57-49(45)21-19-43(64-57)27-35-72-34-26-39-24-30-66(37-39)55(59(70)71)50-36-41(61)17-20-47(50)52-13-6-8-33-74-52/h3-4,11-12,15,17-21,36,39,44-45,51-55H,5-10,13-14,16,22-35,37-38H2,1-2H3,(H,62,64)(H,63,65)(H,68,69)(H,70,71)/t39-,44+,45?,51?,52-,53?,54+,55+/m0/s1.

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

(2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid has a molecular weight of 1031.32 g/mol, XLogP of 10.54, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[4-[7-[7-[2-[2-[(3S)-1-[(R)-carboxy-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]methyl]pyrrolidin-3-yl]ethoxy]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-[2-(6,6-dimethyloxan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 163740916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).