1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane

C29H54N4O4 — CID 162178931

About 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane

1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane (PubChem CID 162178931) has the molecular formula C29H54N4O4 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 162178931
• Molecular Formula: C29H54N4O4
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.41
• IUPAC Name: 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NCCC(C)(C)C)C(C)(C)C.CCC
• InChI: InChI=1S/C26H46N4O4.C3H8/c1-9-12-18(20(31)23(33)28-15-10-2)29-22(32)19-13-11-17-30(19)24(34)21(26(6,7)8)27-16-14-25(3,4)5;1-3-2/h10,18-19,21,27H,2,9,11-17H2,1,3-8H3,(H,28,33)(H,29,32);3H2,1-2H3
• InChIKey: ZOTLQMVWOUEECC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
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 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane (CID 162178931) is 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NCCC(C)(C)C)C(C)(C)C.CCC.

What is the InChIKey of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane?

The InChIKey is ZOTLQMVWOUEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4.C3H8/c1-9-12-18(20(31)23(33)28-15-10-2)29-22(32)19-13-11-17-30(19)24(34)21(26(6,7)8)27-16-14-25(3,4)5;1-3-2/h10,18-19,21,27H,2,9,11-17H2,1,3-8H3,(H,28,33)(H,29,32);3H2,1-2H3.

What are the key properties of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane?

1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane has a molecular weight of 522.78 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 162178931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).