1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane

C38H74FN5O6S — CID 143105593

About 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane

1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane (PubChem CID 143105593) has the molecular formula C38H74FN5O6S and a molecular weight of 748.10 g/mol. Its IUPAC name is 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane.

Molecular Properties

• Compound Name: 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane
• PubChem CID: 143105593
• Molecular Formula: C38H74FN5O6S
• Molecular Weight: 748.10 g/mol
• Exact Mass: 747.53
• IUPAC Name: 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane
• SMILES: C=CCNC(=O)C(=O)C(CCCCF)NC(=O)C1CCCN1C(C)=O.CC.CCC(CS(=O)C(C)C)NC(=O)NC(C)C(C)(C)C.CCCCC
• InChI: InChI=1S/C17H26FN3O4.C14H30N2O2S.C5H12.C2H6/c1-3-10-19-17(25)15(23)13(7-4-5-9-18)20-16(24)14-8-6-11-21(14)12(2)22;1-8-12(9-19(18)10(2)3)16-13(17)15-11(4)14(5,6)7;1-3-5-4-2;1-2/h3,13-14H,1,4-11H2,2H3,(H,19,25)(H,20,24);10-12H,8-9H2,1-7H3,(H2,15,16,17);3-5H2,1-2H3;1-2H3
• InChIKey: GAOHKZPABNYQJC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.10
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane?

The IUPAC name of 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane (CID 143105593) is 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane.

What is the SMILES notation for 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane?

The canonical SMILES for 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane is C=CCNC(=O)C(=O)C(CCCCF)NC(=O)C1CCCN1C(C)=O.CC.CCC(CS(=O)C(C)C)NC(=O)NC(C)C(C)(C)C.CCCCC.

What is the InChIKey of 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane?

The InChIKey is GAOHKZPABNYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4.C14H30N2O2S.C5H12.C2H6/c1-3-10-19-17(25)15(23)13(7-4-5-9-18)20-16(24)14-8-6-11-21(14)12(2)22;1-8-12(9-19(18)10(2)3)16-13(17)15-11(4)14(5,6)7;1-3-5-4-2;1-2/h3,13-14H,1,4-11H2,2H3,(H,19,25)(H,20,24);10-12H,8-9H2,1-7H3,(H2,15,16,17);3-5H2,1-2H3;1-2H3.

What are the key properties of 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane?

1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane has a molecular weight of 748.10 g/mol, XLogP of 6.37, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[7-fluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide;1-(3,3-dimethylbutan-2-yl)-3-(1-propan-2-ylsulfinylbutan-2-yl)urea;ethane;pentane is sourced from PubChem (CID 143105593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).