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

C27H37N3O6S — CID 125098969

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

(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125098969) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 125098969
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H37N3O6S/c1-5-20(3)28-27(32)23(6-2)29(18-21-11-8-7-9-12-21)26(31)13-10-16-30(37(4,33)34)22-14-15-24-25(17-22)36-19-35-24/h7-9,11-12,14-15,17,20,23H,5-6,10,13,16,18-19H2,1-4H3,(H,28,32)/t20-,23-/m0/s1
• InChIKey: SSRAHZHNMPONCV-REWPJTCUSA-N
• XLogP: 3.68
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide (CID 125098969) is (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

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

The InChIKey is SSRAHZHNMPONCV-REWPJTCUSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-5-20(3)28-27(32)23(6-2)29(18-21-11-8-7-9-12-21)26(31)13-10-16-30(37(4,33)34)22-14-15-24-25(17-22)36-19-35-24/h7-9,11-12,14-15,17,20,23H,5-6,10,13,16,18-19H2,1-4H3,(H,28,32)/t20-,23-/m0/s1.

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

(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 531.68 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125098969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).