1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide

C32H45N5O5 — CID 72544162

About 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide

1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (PubChem CID 72544162) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide.

Molecular Properties

• Compound Name: 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
• PubChem CID: 72544162
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
• SMILES: CCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)NC2CCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C32H45N5O5/c1-5-23(24(38)27(39)33-22-14-15-22)35-28(40)26-32(16-19-10-6-7-11-20(19)17-32)18-37(26)29(41)25(31(2,3)4)36-30(42)34-21-12-8-9-13-21/h6-7,10-11,21-23,25-26H,5,8-9,12-18H2,1-4H3,(H,33,39)(H,35,40)(H2,34,36,42)/t23?,25-,26?/m1/s1
• InChIKey: NBZASZTXXPPZGC-CNWYCCFASA-N
• XLogP: 2.38
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?

The IUPAC name of 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (CID 72544162) is 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide.

What is the SMILES notation for 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?

The canonical SMILES for 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide is CCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)NC2CCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1.

What is the InChIKey of 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?

The InChIKey is NBZASZTXXPPZGC-CNWYCCFASA-N. The full InChI is InChI=1S/C32H45N5O5/c1-5-23(24(38)27(39)33-22-14-15-22)35-28(40)26-32(16-19-10-6-7-11-20(19)17-32)18-37(26)29(41)25(31(2,3)4)36-30(42)34-21-12-8-9-13-21/h6-7,10-11,21-23,25-26H,5,8-9,12-18H2,1-4H3,(H,33,39)(H,35,40)(H2,34,36,42)/t23?,25-,26?/m1/s1.

What are the key properties of 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?

1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide is sourced from PubChem (CID 72544162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).