(2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C29H37N3O4S — CID 100685853

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100685853) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 100685853
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H37N3O4S/c1-6-22(4)30-29(34)27(7-2)32(19-23-14-12-21(3)13-15-23)28(33)20-31(5)37(35,36)26-17-16-24-10-8-9-11-25(24)18-26/h8-18,22,27H,6-7,19-20H2,1-5H3,(H,30,34)/t22-,27+/m0/s1
• InChIKey: RCCRUPLIAFWFPH-WXVAWEFUSA-N
• XLogP: 4.49
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100685853) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is RCCRUPLIAFWFPH-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-6-22(4)30-29(34)27(7-2)32(19-23-14-12-21(3)13-15-23)28(33)20-31(5)37(35,36)26-17-16-24-10-8-9-11-25(24)18-26/h8-18,22,27H,6-7,19-20H2,1-5H3,(H,30,34)/t22-,27+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 523.70 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).