(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C27H35Cl2N3O6S — CID 100739927

About (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100739927) has the molecular formula C27H35Cl2N3O6S and a molecular weight of 600.57 g/mol. Its IUPAC name is (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100739927
• Molecular Formula: C27H35Cl2N3O6S
• Molecular Weight: 600.57 g/mol
• Exact Mass: 599.16
• IUPAC Name: (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H35Cl2N3O6S/c1-5-18(3)30-27(34)23(6-2)31(16-20-21(28)9-7-10-22(20)29)26(33)11-8-14-32(39(4,35)36)19-12-13-24-25(15-19)38-17-37-24/h7,9-10,12-13,15,18,23H,5-6,8,11,14,16-17H2,1-4H3,(H,30,34)/t18-,23+/m0/s1
• InChIKey: WHZNCSYQXPNRQF-FDDCHVKYSA-N
• XLogP: 4.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	4.99
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-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100739927) is (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)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-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is WHZNCSYQXPNRQF-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O6S/c1-5-18(3)30-27(34)23(6-2)31(16-20-21(28)9-7-10-22(20)29)26(33)11-8-14-32(39(4,35)36)19-12-13-24-25(15-19)38-17-37-24/h7,9-10,12-13,15,18,23H,5-6,8,11,14,16-17H2,1-4H3,(H,30,34)/t18-,23+/m0/s1.

What are the key properties of (2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 600.57 g/mol, XLogP of 4.99, 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-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100739927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).