butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C44H71N7O7 — CID 143362234

About butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143362234) has the molecular formula C44H71N7O7 and a molecular weight of 810.09 g/mol. Its IUPAC name is butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143362234
• Molecular Formula: C44H71N7O7
• Molecular Weight: 810.09 g/mol
• Exact Mass: 809.54
• IUPAC Name: butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCC.CN(C)C(=O)C(NC(=O)CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C)CCCCC1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C40H61N7O7.C4H10/c1-39(2,3)33(44-38(54)45-40(4)21-11-8-12-22-40)37(53)47-24-14-19-29(47)34(50)42-28(25-26-15-13-16-26)32(49)35(51)41-23-20-30(48)43-31(36(52)46(5)6)27-17-9-7-10-18-27;1-3-4-2/h7,9-10,17-18,26,28-29,31,33H,8,11-16,19-25H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54);3-4H2,1-2H3
• InChIKey: RNXISPOFYSIIQP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143362234) is butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CCCC.CN(C)C(=O)C(NC(=O)CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C)CCCCC1)C(C)(C)C)c1ccccc1.

What is the InChIKey of butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RNXISPOFYSIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N7O7.C4H10/c1-39(2,3)33(44-38(54)45-40(4)21-11-8-12-22-40)37(53)47-24-14-19-29(47)34(50)42-28(25-26-15-13-16-26)32(49)35(51)41-23-20-30(48)43-31(36(52)46(5)6)27-17-9-7-10-18-27;1-3-4-2/h7,9-10,17-18,26,28-29,31,33H,8,11-16,19-25H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54);3-4H2,1-2H3.

What are the key properties of butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 810.09 g/mol, XLogP of 4.92, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-[1-cyclobutyl-4-[[3-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143362234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).