(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide

C31H37N3O6S — CID 125093251

About (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125093251) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 125093251
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H37N3O6S/c1-4-23(3)32-31(36)27(5-2)33(21-24-12-8-6-9-13-24)30(35)22-34(41(37,38)26-14-10-7-11-15-26)25-16-17-28-29(20-25)40-19-18-39-28/h6-17,20,23,27H,4-5,18-19,21-22H2,1-3H3,(H,32,36)/t23-,27+/m1/s1
• InChIKey: OBWKGRGTIWFRQE-KCWPFWIISA-N
• XLogP: 4.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide (CID 125093251) is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is OBWKGRGTIWFRQE-KCWPFWIISA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-4-23(3)32-31(36)27(5-2)33(21-24-12-8-6-9-13-24)30(35)22-34(41(37,38)26-14-10-7-11-15-26)25-16-17-28-29(20-25)40-19-18-39-28/h6-17,20,23,27H,4-5,18-19,21-22H2,1-3H3,(H,32,36)/t23-,27+/m1/s1.

What are the key properties of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 579.72 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125093251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).