(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

C32H34N4O5S — CID 25155945

About (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 25155945) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
• PubChem CID: 25155945
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
• SMILES: CCN(CC)C(=O)[C@H](Cc1ccc(NC(=O)c2cc(C)ccc2N)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H34N4O5S/c1-4-36(5-2)32(39)28(31(38)35-42(40,41)26-16-13-23-8-6-7-9-24(23)20-26)19-22-11-14-25(15-12-22)34-30(37)27-18-21(3)10-17-29(27)33/h6-18,20,28H,4-5,19,33H2,1-3H3,(H,34,37)(H,35,38)/t28-/m1/s1
• InChIKey: IJHKUDATLCGQDS-MUUNZHRXSA-N
• XLogP: 4.51
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The IUPAC name of (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (CID 25155945) is (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The canonical SMILES for (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is CCN(CC)C(=O)[C@H](Cc1ccc(NC(=O)c2cc(C)ccc2N)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The InChIKey is IJHKUDATLCGQDS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-4-36(5-2)32(39)28(31(38)35-42(40,41)26-16-13-23-8-6-7-9-24(23)20-26)19-22-11-14-25(15-12-22)34-30(37)27-18-21(3)10-17-29(27)33/h6-18,20,28H,4-5,19,33H2,1-3H3,(H,34,37)(H,35,38)/t28-/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 586.71 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 25155945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).