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

C31H45N5O5 — CID 72547509

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

1'-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (PubChem CID 72547509) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is 1'-[(2S)-2-(tert-butylcarbamoylamino)-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-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
• PubChem CID: 72547509
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: 1'-[(2S)-2-(tert-butylcarbamoylamino)-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)NC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C31H45N5O5/c1-8-21(22(37)25(38)32-20-13-14-20)33-26(39)24-31(15-18-11-9-10-12-19(18)16-31)17-36(24)27(40)23(29(2,3)4)34-28(41)35-30(5,6)7/h9-12,20-21,23-24H,8,13-17H2,1-7H3,(H,32,38)(H,33,39)(H2,34,35,41)/t21?,23-,24?/m1/s1
• InChIKey: MXDCDOAALUMVDC-SHSGKGFPSA-N
• XLogP: 2.24
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	2.24
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-(tert-butylcarbamoylamino)-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-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (CID 72547509) is 1'-[(2S)-2-(tert-butylcarbamoylamino)-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-(tert-butylcarbamoylamino)-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-(tert-butylcarbamoylamino)-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)NC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1.

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

The InChIKey is MXDCDOAALUMVDC-SHSGKGFPSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-8-21(22(37)25(38)32-20-13-14-20)33-26(39)24-31(15-18-11-9-10-12-19(18)16-31)17-36(24)27(40)23(29(2,3)4)34-28(41)35-30(5,6)7/h9-12,20-21,23-24H,8,13-17H2,1-7H3,(H,32,38)(H,33,39)(H2,34,35,41)/t21?,23-,24?/m1/s1.

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

1'-[(2S)-2-(tert-butylcarbamoylamino)-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 567.73 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2S)-2-(tert-butylcarbamoylamino)-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 72547509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).