butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide

C35H65N5O5 — CID 143360159

About butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide

butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide (PubChem CID 143360159) has the molecular formula C35H65N5O5 and a molecular weight of 635.94 g/mol. Its IUPAC name is butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide.

Molecular Properties

• Compound Name: butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
• PubChem CID: 143360159
• Molecular Formula: C35H65N5O5
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.50
• IUPAC Name: butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1(C)CCCCC1)C(C)=O.C=CCNC=O.CC.CC.CCCC
• InChI: InChI=1S/C23H36N4O4.C4H7NO.C4H10.2C2H6/c1-5-6-11-17(16(2)28)25-20(29)18-12-10-15-27(18)21(30)19(26-22(31)24-4)23(3)13-8-7-9-14-23;1-2-3-5-4-6;1-3-4-2;2*1-2/h1,17-19H,6-15H2,2-4H3,(H,25,29)(H2,24,26,31);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3;2*1-2H3
• InChIKey: YEERMRULYXXXAS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

The IUPAC name of butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide (CID 143360159) is butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide.

What is the SMILES notation for butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

The canonical SMILES for butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1(C)CCCCC1)C(C)=O.C=CCNC=O.CC.CC.CCCC.

What is the InChIKey of butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

The InChIKey is YEERMRULYXXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.C4H7NO.C4H10.2C2H6/c1-5-6-11-17(16(2)28)25-20(29)18-12-10-15-27(18)21(30)19(26-22(31)24-4)23(3)13-8-7-9-14-23;1-2-3-5-4-6;1-3-4-2;2*1-2/h1,17-19H,6-15H2,2-4H3,(H,25,29)(H2,24,26,31);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3;2*1-2H3.

What are the key properties of butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide has a molecular weight of 635.94 g/mol, XLogP of 5.51, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide is sourced from PubChem (CID 143360159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).