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

C28H35N3O4S — CID 100651451

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

(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100651451) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100651451
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H35N3O4S/c1-5-21(3)29-28(33)26(6-2)31(19-22-12-8-7-9-13-22)27(32)20-30(4)36(34,35)25-17-16-23-14-10-11-15-24(23)18-25/h7-18,21,26H,5-6,19-20H2,1-4H3,(H,29,33)/t21-,26+/m0/s1
• InChIKey: WGUTZIGZWDEJII-HFZDXXHNSA-N
• XLogP: 4.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100651451) is (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is WGUTZIGZWDEJII-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-5-21(3)29-28(33)26(6-2)31(19-22-12-8-7-9-13-22)27(32)20-30(4)36(34,35)25-17-16-23-14-10-11-15-24(23)18-25/h7-18,21,26H,5-6,19-20H2,1-4H3,(H,29,33)/t21-,26+/m0/s1.

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

(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 509.67 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100651451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).