(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

C24H31N3O3 — CID 145177055

About (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (PubChem CID 145177055) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

Molecular Properties

• Compound Name: (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
• PubChem CID: 145177055
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
• SMILES: C=C(C)C(=C)c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)NC4CCCC4)C[C@@H]23)cc1
• InChI: InChI=1S/C24H31N3O3/c1-15(2)16(3)17-8-10-18(11-9-17)23-20-12-26(13-22(29)27(20)21(23)14-28)24(30)25-19-6-4-5-7-19/h8-11,19-21,23,28H,1,3-7,12-14H2,2H3,(H,25,30)/t20-,21-,23+/m0/s1
• InChIKey: VBQPKZAZSYOMGC-QNWVGRARSA-N
• XLogP: 2.90
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The IUPAC name of (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (CID 145177055) is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

What is the SMILES notation for (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The canonical SMILES for (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is C=C(C)C(=C)c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)NC4CCCC4)C[C@@H]23)cc1.

What is the InChIKey of (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The InChIKey is VBQPKZAZSYOMGC-QNWVGRARSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)16(3)17-8-10-18(11-9-17)23-20-12-26(13-22(29)27(20)21(23)14-28)24(30)25-19-6-4-5-7-19/h8-11,19-21,23,28H,1,3-7,12-14H2,2H3,(H,25,30)/t20-,21-,23+/m0/s1.

What are the key properties of (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is sourced from PubChem (CID 145177055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).