tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane

C31H50F2N4O6 — CID 162107567

About tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane

tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane (PubChem CID 162107567) has the molecular formula C31H50F2N4O6 and a molecular weight of 612.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane
• PubChem CID: 162107567
• Molecular Formula: C31H50F2N4O6
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.37
• IUPAC Name: tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane
• SMILES: C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCC=C.CCC
• InChI: InChI=1S/C28H42F2N4O6.C3H8/c1-6-8-10-19(22(35)24(37)31-16-7-2)32-23(36)20-11-9-17-34(20)25(38)21(33-26(39)40-27(3,4)5)18-12-14-28(29,30)15-13-18;1-3-2/h6-7,18-21H,1-2,8-17H2,3-5H3,(H,31,37)(H,32,36)(H,33,39);3H2,1-2H3/t19?,20-,21-;/m0./s1
• InChIKey: ZFSBZQHOOSYXDZ-CORMSVGVSA-N
• XLogP: 4.43
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	4.43
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 tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane?

The IUPAC name of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane (CID 162107567) is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane?

The canonical SMILES for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCC=C.CCC.

What is the InChIKey of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane?

The InChIKey is ZFSBZQHOOSYXDZ-CORMSVGVSA-N. The full InChI is InChI=1S/C28H42F2N4O6.C3H8/c1-6-8-10-19(22(35)24(37)31-16-7-2)32-23(36)20-11-9-17-34(20)25(38)21(33-26(39)40-27(3,4)5)18-12-14-28(29,30)15-13-18;1-3-2/h6-7,18-21H,1-2,8-17H2,3-5H3,(H,31,37)(H,32,36)(H,33,39);3H2,1-2H3/t19?,20-,21-;/m0./s1.

What are the key properties of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane?

tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane has a molecular weight of 612.76 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane is sourced from PubChem (CID 162107567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).