1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane

C34H63N5O5 — CID 143360169

About 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane

1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143360169) has the molecular formula C34H63N5O5 and a molecular weight of 621.91 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143360169
• Molecular Formula: C34H63N5O5
• Molecular Weight: 621.91 g/mol
• Exact Mass: 621.48
• IUPAC Name: 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1CCCCC1)C(=O)C(=O)NCC=C.CC.CC.CC.CCC
• InChI: InChI=1S/C25H37N5O5.C3H8.3C2H6/c1-4-6-13-18(21(31)23(33)27-15-5-2)28-22(32)19-14-10-16-30(19)24(34)20(29-25(35)26-3)17-11-8-7-9-12-17;1-3-2;3*1-2/h1,5,17-20H,2,6-16H2,3H3,(H,27,33)(H,28,32)(H2,26,29,35);3H2,1-2H3;3*1-2H3
• InChIKey: FXTFGXYYZDIRII-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.91
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane (CID 143360169) is 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1CCCCC1)C(=O)C(=O)NCC=C.CC.CC.CC.CCC.

What is the InChIKey of 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is FXTFGXYYZDIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5.C3H8.3C2H6/c1-4-6-13-18(21(31)23(33)27-15-5-2)28-22(32)19-14-10-16-30(19)24(34)20(29-25(35)26-3)17-11-8-7-9-12-17;1-3-2;3*1-2/h1,5,17-20H,2,6-16H2,3H3,(H,27,33)(H,28,32)(H2,26,29,35);3H2,1-2H3;3*1-2H3.

What are the key properties of 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 621.91 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143360169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).