(2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C29H41N5O5 — CID 146462441

About (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462441) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462441
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1cc(C)n([C@@H]2CCC[C@H]2OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)n1
• InChI: InChI=1S/C29H41N5O5/c1-18-15-19(2)34(33-18)25-6-3-7-26(25)39-29(37)32-24(28(35)36)12-14-38-23-16-20(17-23)8-10-22-11-9-21-5-4-13-30-27(21)31-22/h9,11,15,20,23-26H,3-8,10,12-14,16-17H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/t20?,23?,24-,25+,26+/m0/s1
• InChIKey: WODZZPXYFQZCHY-CWSVBBOUSA-N
• XLogP: 4.34
• TPSA: 127.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462441) is (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1cc(C)n([C@@H]2CCC[C@H]2OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is WODZZPXYFQZCHY-CWSVBBOUSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-18-15-19(2)34(33-18)25-6-3-7-26(25)39-29(37)32-24(28(35)36)12-14-38-23-16-20(17-23)8-10-22-11-9-21-5-4-13-30-27(21)31-22/h9,11,15,20,23-26H,3-8,10,12-14,16-17H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/t20?,23?,24-,25+,26+/m0/s1.

What are the key properties of (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 539.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclopentyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).