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

C32H38ClN3O6S — CID 125107465

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide (PubChem CID 125107465) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide
• PubChem CID: 125107465
• Molecular Formula: C32H38ClN3O6S
• Molecular Weight: 628.19 g/mol
• Exact Mass: 627.22
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C32H38ClN3O6S/c1-4-23(2)34-32(38)28(19-24-11-6-5-7-12-24)35(21-25-13-8-9-14-27(25)33)31(37)15-10-18-36(43(3,39)40)26-16-17-29-30(20-26)42-22-41-29/h5-9,11-14,16-17,20,23,28H,4,10,15,18-19,21-22H2,1-3H3,(H,34,38)/t23-,28+/m1/s1
• InChIKey: NBAWOJKJKDDUTJ-LXFBAYGMSA-N
• XLogP: 5.17
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide (CID 125107465) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

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

The InChIKey is NBAWOJKJKDDUTJ-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-4-23(2)34-32(38)28(19-24-11-6-5-7-12-24)35(21-25-13-8-9-14-27(25)33)31(37)15-10-18-36(43(3,39)40)26-16-17-29-30(20-26)42-22-41-29/h5-9,11-14,16-17,20,23,28H,4,10,15,18-19,21-22H2,1-3H3,(H,34,38)/t23-,28+/m1/s1.

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide has a molecular weight of 628.19 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 125107465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).