2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C27H42F2N4O6 — CID 58263204

About 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58263204) has the molecular formula C27H42F2N4O6 and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58263204
• Molecular Formula: C27H42F2N4O6
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.31
• IUPAC Name: 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)C)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H42F2N4O6/c1-5-8-19(22(34)24(36)30-14-6-2)31-23(35)20-9-7-15-33(20)25(37)21(32-26(38)39-16-17(3)4)18-10-12-27(28,29)13-11-18/h6,17-21H,2,5,7-16H2,1,3-4H3,(H,30,36)(H,31,35)(H,32,38)
• InChIKey: ZXGLJMBEBSNMGN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58263204) is 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)C)C1CCC(F)(F)CC1.

What is the InChIKey of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ZXGLJMBEBSNMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2N4O6/c1-5-8-19(22(34)24(36)30-14-6-2)31-23(35)20-9-7-15-33(20)25(37)21(32-26(38)39-16-17(3)4)18-10-12-27(28,29)13-11-18/h6,17-21H,2,5,7-16H2,1,3-4H3,(H,30,36)(H,31,35)(H,32,38).

What are the key properties of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 556.65 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58263204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).