(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide

C28H41N3O4S — CID 100685175

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 100685175) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
• PubChem CID: 100685175
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O4S/c1-8-22(6)29-28(33)25(9-2)30(18-23-16-14-21(5)15-17-23)27(32)19-31(36(7,34)35)26-13-11-10-12-24(26)20(3)4/h10-17,20,22,25H,8-9,18-19H2,1-7H3,(H,29,33)/t22-,25+/m0/s1
• InChIKey: QKFABLCQHMXGQK-WIOPSUGQSA-N
• XLogP: 4.61
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.61
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-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide (CID 100685175) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

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

The InChIKey is QKFABLCQHMXGQK-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-8-22(6)29-28(33)25(9-2)30(18-23-16-14-21(5)15-17-23)27(32)19-31(36(7,34)35)26-13-11-10-12-24(26)20(3)4/h10-17,20,22,25H,8-9,18-19H2,1-7H3,(H,29,33)/t22-,25+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.61, 12 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-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100685175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).