(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C27H39N3O4S — CID 100650554

About (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100650554) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100650554
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C27H39N3O4S/c1-7-21(5)28-27(32)24(8-2)29(18-22-14-10-9-11-15-22)26(31)19-30(35(6,33)34)25-17-13-12-16-23(25)20(3)4/h9-17,20-21,24H,7-8,18-19H2,1-6H3,(H,28,32)/t21-,24-/m1/s1
• InChIKey: REMYOMCIOMOMCD-ZJSXRUAMSA-N
• XLogP: 4.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100650554) is (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

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

The InChIKey is REMYOMCIOMOMCD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-7-21(5)28-27(32)24(8-2)29(18-22-14-10-9-11-15-22)26(31)19-30(35(6,33)34)25-17-13-12-16-23(25)20(3)4/h9-17,20-21,24H,7-8,18-19H2,1-6H3,(H,28,32)/t21-,24-/m1/s1.

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

(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100650554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).