1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C25H41F2N3O5 — CID 166630725

About 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 166630725) has the molecular formula C25H41F2N3O5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 166630725
• Molecular Formula: C25H41F2N3O5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.30
• IUPAC Name: 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• SMILES: CCCCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H41F2N3O5/c1-4-5-6-21(17-7-10-25(26,27)11-8-17)35-24(34)30-20(13-16(2)3)23(33)29-19(15-31)14-18-9-12-28-22(18)32/h15-21H,4-14H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)/t18-,19-,20-,21?/m0/s1
• InChIKey: WWLWVCYHBAGWFF-AVJWEPTDSA-N
• XLogP: 3.72
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 166630725) is 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CCCCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C1CCC(F)(F)CC1.

What is the InChIKey of 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The InChIKey is WWLWVCYHBAGWFF-AVJWEPTDSA-N. The full InChI is InChI=1S/C25H41F2N3O5/c1-4-5-6-21(17-7-10-25(26,27)11-8-17)35-24(34)30-20(13-16(2)3)23(33)29-19(15-31)14-18-9-12-28-22(18)32/h15-21H,4-14H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)/t18-,19-,20-,21?/m0/s1.

What are the key properties of 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 501.62 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluorocyclohexyl)pentyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 166630725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).