N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

C26H41N3O4 — CID 123674697

About N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 123674697) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 123674697
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)C1C2C(CN1C(=O)CC(C)(C)C)CC2(C)C
• InChI: InChI=1S/C26H41N3O4/c1-7-12-27-24(33)22(31)18(11-10-16-8-9-16)28-23(32)21-20-17(13-26(20,5)6)15-29(21)19(30)14-25(2,3)4/h7,16-18,20-21H,1,8-15H2,2-6H3,(H,27,33)(H,28,32)
• InChIKey: QOCPCFAJKPNFOI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 123674697) is N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)C1C2C(CN1C(=O)CC(C)(C)C)CC2(C)C.

What is the InChIKey of N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is QOCPCFAJKPNFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-7-12-27-24(33)22(31)18(11-10-16-8-9-16)28-23(32)21-20-17(13-26(20,5)6)15-29(21)19(30)14-25(2,3)4/h7,16-18,20-21H,1,8-15H2,2-6H3,(H,27,33)(H,28,32).

What are the key properties of N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 459.63 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 123674697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).