N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

C29H40N4O4S — CID 69079157

About N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 69079157) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 69079157
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC(C)(C)NC(=O)[C@H]2CC(=O)N[C@@H]2CCc3cc(CNC(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C29H40N4O4S/c1-19-7-11-22(12-8-19)38(36,37)33-18-29(5,6)32-27(35)25(33)16-26(34)31-24-14-10-21-15-20(9-13-23(21)24)17-30-28(2,3)4/h7-9,11-13,15,24-25,30H,10,14,16-18H2,1-6H3,(H,31,34)(H,32,35)/t24-,25-/m1/s1
• InChIKey: MLIGANZKBNVCPU-JWQCQUIFSA-N
• XLogP: 3.34
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 69079157) is N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC(C)(C)NC(=O)[C@H]2CC(=O)N[C@@H]2CCc3cc(CNC(C)(C)C)ccc32)cc1.

What is the InChIKey of N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The InChIKey is MLIGANZKBNVCPU-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-19-7-11-22(12-8-19)38(36,37)33-18-29(5,6)32-27(35)25(33)16-26(34)31-24-14-10-21-15-20(9-13-23(21)24)17-30-28(2,3)4/h7-9,11-13,15,24-25,30H,10,14,16-18H2,1-6H3,(H,31,34)(H,32,35)/t24-,25-/m1/s1.

What are the key properties of N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 540.73 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-5-[(tert-butylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-2-[(2R)-5,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 69079157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).