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

C60H75F5N6O8 — CID 146564457

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

(2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146564457) has the molecular formula C60H75F5N6O8 and a molecular weight of 1103.28 g/mol. Its IUPAC name is (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146564457
• Molecular Formula: C60H75F5N6O8
• Molecular Weight: 1103.28 g/mol
• Exact Mass: 1102.56
• IUPAC Name: (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1ccccc1CO[C@@H]1COCC1C1CCc2ccc(CCCCC(F)(F)[C@@H]3CCN([C@@H](C(=O)O)c4cc(F)ccc4CO[C@@H]4CCOC4)C3)nc2N1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C60H75F5N6O8/c61-44-17-13-41(33-78-47-23-29-76-35-47)49(30-44)54(58(74)75)71-28-22-43(32-71)60(64,65)25-6-4-11-46-19-15-39-16-20-51(69-56(39)68-46)50-36-77-37-52(50)79-34-40-8-1-2-12-48(40)53(57(72)73)70-27-21-42(31-70)59(62,63)24-5-3-10-45-18-14-38-9-7-26-66-55(38)67-45/h1-2,8,12-15,17-19,30,42-43,47,50-54H,3-7,9-11,16,20-29,31-37H2,(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t42-,43-,47-,50?,51?,52-,53+,54-/m1/s1
• InChIKey: BCJQTQJWAORIRW-ATSSHRQUSA-N
• XLogP: 10.23
• TPSA: 167.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.28
LogP ≤ 5	10.23
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 (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146564457) is (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1CO[C@@H]1COCC1C1CCc2ccc(CCCCC(F)(F)[C@@H]3CCN([C@@H](C(=O)O)c4cc(F)ccc4CO[C@@H]4CCOC4)C3)nc2N1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is BCJQTQJWAORIRW-ATSSHRQUSA-N. The full InChI is InChI=1S/C60H75F5N6O8/c61-44-17-13-41(33-78-47-23-29-76-35-47)49(30-44)54(58(74)75)71-28-22-43(32-71)60(64,65)25-6-4-11-46-19-15-39-16-20-51(69-56(39)68-46)50-36-77-37-52(50)79-34-40-8-1-2-12-48(40)53(57(72)73)70-27-21-42(31-70)59(62,63)24-5-3-10-45-18-14-38-9-7-26-66-55(38)67-45/h1-2,8,12-15,17-19,30,42-43,47,50-54H,3-7,9-11,16,20-29,31-37H2,(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t42-,43-,47-,50?,51?,52-,53+,54-/m1/s1.

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

(2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 1103.28 g/mol, XLogP of 10.23, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[(3S)-4-[7-[5-[(3R)-1-[(R)-carboxy-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]methyl]pyrrolidin-3-yl]-5,5-difluoropentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146564457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).