1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C37H59N5O5 — CID 123748603

About 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 123748603) has the molecular formula C37H59N5O5 and a molecular weight of 653.91 g/mol. Its IUPAC name is 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 123748603
• Molecular Formula: C37H59N5O5
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.45
• IUPAC Name: 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1CC(C(C)C)CN1C(=O)C(NC(=O)NC12CCCCC1C(C(C)(C)C)C2)C(C)(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C37H59N5O5/c1-11-13-17-27(29(43)32(45)38-19-12-2)39-31(44)28-20-24(23(3)4)22-42(28)33(46)30(36(8,9)10)40-34(47)41-37-18-15-14-16-25(37)26(21-37)35(5,6)7/h1,12,23-28,30H,2,13-22H2,3-10H3,(H,38,45)(H,39,44)(H2,40,41,47)
• InChIKey: AKGJZXNERSZFBG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	4.34
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-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 123748603) is 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1CC(C(C)C)CN1C(=O)C(NC(=O)NC12CCCCC1C(C(C)(C)C)C2)C(C)(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is AKGJZXNERSZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N5O5/c1-11-13-17-27(29(43)32(45)38-19-12-2)39-31(44)28-20-24(23(3)4)22-42(28)33(46)30(36(8,9)10)40-34(47)41-37-18-15-14-16-25(37)26(21-37)35(5,6)7/h1,12,23-28,30H,2,13-22H2,3-10H3,(H,38,45)(H,39,44)(H2,40,41,47).

What are the key properties of 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 653.91 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123748603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).