About (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
(3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide (PubChem CID 118899149) has the molecular formula C30H38N4O5S
and a molecular weight of 566.72 g/mol. Its IUPAC name is (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide.
Molecular Properties
| Compound Name | (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide |
|---|
| PubChem CID | 118899149 |
|---|
| Molecular Formula | C30H38N4O5S |
|---|
| Molecular Weight | 566.72 g/mol |
|---|
| Exact Mass | 566.26 |
|---|
| IUPAC Name | (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide |
|---|
| SMILES | Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)CC(=O)NC(C)(C)C)cc1 |
|---|
| InChI | InChI=1S/C30H38N4O5S/c1-20-13-15-25(16-14-20)40(38,39)34-24(18-28(36)33-30(3,4)5)17-27(35)32-21(2)29(37)31-19-23-11-8-10-22-9-6-7-12-26(22)23/h6-16,21,24,34H,17-19H2,1-5H3,(H,31,37)(H,32,35)(H,33,36)/t21-,24+/m0/s1 |
|---|
| InChIKey | IDDIOKKCLKTPHK-XUZZJYLKSA-N |
|---|
| XLogP | 3.31 |
|---|
| TPSA | 133.47 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 566.72 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide (CID 118899149) is (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide is Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide?
The InChIKey is IDDIOKKCLKTPHK-XUZZJYLKSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-20-13-15-25(16-14-20)40(38,39)34-24(18-28(36)33-30(3,4)5)17-27(35)32-21(2)29(37)31-19-23-11-8-10-22-9-6-7-12-26(22)23/h6-16,21,24,34H,17-19H2,1-5H3,(H,31,37)(H,32,35)(H,33,36)/t21-,24+/m0/s1.
What are the key properties of (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide?
(3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 566.72 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 118899149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).