(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C24H30BrN3O6S — CID 125104473

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125104473) has the molecular formula C24H30BrN3O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125104473
• Molecular Formula: C24H30BrN3O6S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 567.10
• IUPAC Name: (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H30BrN3O6S/c1-5-16(2)26-24(30)17(3)27(13-18-6-8-19(25)9-7-18)23(29)14-28(35(4,31)32)20-10-11-21-22(12-20)34-15-33-21/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,30)/t16-,17-/m0/s1
• InChIKey: KAFDHBDZEUTVMA-IRXDYDNUSA-N
• XLogP: 3.28
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125104473) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is KAFDHBDZEUTVMA-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H30BrN3O6S/c1-5-16(2)26-24(30)17(3)27(13-18-6-8-19(25)9-7-18)23(29)14-28(35(4,31)32)20-10-11-21-22(12-20)34-15-33-21/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,30)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 568.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125104473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).