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

C31H55N5O5 — CID 143105476

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

N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143105476) has the molecular formula C31H55N5O5 and a molecular weight of 577.81 g/mol. Its IUPAC name is N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143105476
• Molecular Formula: C31H55N5O5
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.42
• IUPAC Name: N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: C=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1(C)CCCCC1)C(=O)C(=O)NCC=C.CC.CCC
• InChI: InChI=1S/C26H41N5O5.C3H8.C2H6/c1-5-7-12-18(20(32)23(34)28-16-6-2)29-22(33)19-13-11-17-31(19)24(35)21(30-25(36)27-4)26(3)14-9-8-10-15-26;1-3-2;1-2/h5-6,18-19,21H,1-2,7-17H2,3-4H3,(H,28,34)(H,29,33)(H2,27,30,36);3H2,1-2H3;1-2H3
• InChIKey: WNUNVVPSCLAKCX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	4.01
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'}

Frequently Asked Questions

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

The IUPAC name of N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane (CID 143105476) is N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane.

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

The canonical SMILES for N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane is C=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1(C)CCCCC1)C(=O)C(=O)NCC=C.CC.CCC.

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

The InChIKey is WNUNVVPSCLAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5.C3H8.C2H6/c1-5-7-12-18(20(32)23(34)28-16-6-2)29-22(33)19-13-11-17-31(19)24(35)21(30-25(36)27-4)26(3)14-9-8-10-15-26;1-3-2;1-2/h5-6,18-19,21H,1-2,7-17H2,3-4H3,(H,28,34)(H,29,33)(H2,27,30,36);3H2,1-2H3;1-2H3.

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

N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 577.81 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143105476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).