(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C28H39N3O6S — CID 100661193

About (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100661193) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100661193
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O6S/c1-6-21(4)29-28(33)24(7-2)30(18-22-12-9-8-11-20(22)3)27(32)13-10-16-31(38(5,34)35)23-14-15-25-26(17-23)37-19-36-25/h8-9,11-12,14-15,17,21,24H,6-7,10,13,16,18-19H2,1-5H3,(H,29,33)/t21-,24+/m0/s1
• InChIKey: QGTPMICEUUWDSD-XUZZJYLKSA-N
• XLogP: 3.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100661193) is (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is QGTPMICEUUWDSD-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-6-21(4)29-28(33)24(7-2)30(18-22-12-9-8-11-20(22)3)27(32)13-10-16-31(38(5,34)35)23-14-15-25-26(17-23)37-19-36-25/h8-9,11-12,14-15,17,21,24H,6-7,10,13,16,18-19H2,1-5H3,(H,29,33)/t21-,24+/m0/s1.

What are the key properties of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 545.70 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).