4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide

C26H37N3O5S — CID 100607731

About 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 100607731) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 100607731
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H37N3O5S/c1-6-20(2)27-26(31)21(3)29(19-22-12-10-13-23(18-22)34-5)25(30)16-11-17-28(4)35(32,33)24-14-8-7-9-15-24/h7-10,12-15,18,20-21H,6,11,16-17,19H2,1-5H3,(H,27,31)/t20-,21+/m0/s1
• InChIKey: VTGHXHGPFLFVRJ-LEWJYISDSA-N
• XLogP: 3.43
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (CID 100607731) is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is VTGHXHGPFLFVRJ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-20(2)27-26(31)21(3)29(19-22-12-10-13-23(18-22)34-5)25(30)16-11-17-28(4)35(32,33)24-14-8-7-9-15-24/h7-10,12-15,18,20-21H,6,11,16-17,19H2,1-5H3,(H,27,31)/t20-,21+/m0/s1.

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 100607731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).