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

C31H41N3O5 — CID 146462126

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

(2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462126) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462126
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)OC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C31H41N3O5/c35-30(36)28(34-31(37)39-26-14-10-23(11-15-26)22-5-2-1-3-6-22)16-18-38-27-19-21(20-27)8-12-25-13-9-24-7-4-17-32-29(24)33-25/h1-3,5-6,9,13,21,23,26-28H,4,7-8,10-12,14-20H2,(H,32,33)(H,34,37)(H,35,36)/t21?,23?,26?,27?,28-/m0/s1
• InChIKey: JYBDUSSFEUUWAB-ZZXNFCGKSA-N
• XLogP: 5.46
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462126) is (2S)-2-[(4-phenylcyclohexyl)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-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)OC1CCC(c2ccccc2)CC1.

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

The InChIKey is JYBDUSSFEUUWAB-ZZXNFCGKSA-N. The full InChI is InChI=1S/C31H41N3O5/c35-30(36)28(34-31(37)39-26-14-10-23(11-15-26)22-5-2-1-3-6-22)16-18-38-27-19-21(20-27)8-12-25-13-9-24-7-4-17-32-29(24)33-25/h1-3,5-6,9,13,21,23,26-28H,4,7-8,10-12,14-20H2,(H,32,33)(H,34,37)(H,35,36)/t21?,23?,26?,27?,28-/m0/s1.

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

(2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 535.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).