N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

C32H44N4O4S — CID 11238584

About N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 11238584) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 11238584
• Molecular Formula: C32H44N4O4S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.31
• IUPAC Name: N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CCCNCC4CCCC4)ccc32)cc1
• InChI: InChI=1S/C32H44N4O4S/c1-23-11-14-27(15-12-23)41(39,40)36-19-18-34-32(38)30(36)21-31(37)35-29-10-4-9-26-20-24(13-16-28(26)29)8-5-17-33-22-25-6-2-3-7-25/h11-16,20,25,29-30,33H,2-10,17-19,21-22H2,1H3,(H,34,38)(H,35,37)/t29-,30?/m1/s1
• InChIKey: QWERBQYSRVPVNO-IDCGIGBZSA-N
• XLogP: 3.78
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 11238584) is N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CCCNCC4CCCC4)ccc32)cc1.

What is the InChIKey of N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The InChIKey is QWERBQYSRVPVNO-IDCGIGBZSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-23-11-14-27(15-12-23)41(39,40)36-19-18-34-32(38)30(36)21-31(37)35-29-10-4-9-26-20-24(13-16-28(26)29)8-5-17-33-22-25-6-2-3-7-25/h11-16,20,25,29-30,33H,2-10,17-19,21-22H2,1H3,(H,34,38)(H,35,37)/t29-,30?/m1/s1.

What are the key properties of N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 580.80 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 11238584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).