[(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate

C33H40N2O8S — CID 87563970

About [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate

[(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate (PubChem CID 87563970) has the molecular formula C33H40N2O8S and a molecular weight of 626.77 g/mol. Its IUPAC name is [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate.

Molecular Properties

• Compound Name: [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate
• PubChem CID: 87563970
• Molecular Formula: C33H40N2O8S
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.26
• IUPAC Name: [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate
• SMILES: [2H]N([2H])C(=O)O[C@](Cc1ccc(OCc2ccccc2)cc1)(C(=O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C
• InChI: InChI=1S/C33H40N2O8S/c1-23(2)19-35(44(38,39)27-15-16-28-29(17-27)42-22-41-28)20-30(36)33(32(3,4)5,43-31(34)37)18-24-11-13-26(14-12-24)40-21-25-9-7-6-8-10-25/h6-17,23H,18-22H2,1-5H3,(H2,34,37)/t33-/m1/s1/i/hD2
• InChIKey: CIEFHCUKNAIBHI-DFPLNLCPSA-N
• XLogP: 5.33
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate?

The IUPAC name of [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate (CID 87563970) is [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate.

What is the SMILES notation for [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate?

The canonical SMILES for [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate is [2H]N([2H])C(=O)O[C@](Cc1ccc(OCc2ccccc2)cc1)(C(=O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C.

What is the InChIKey of [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate?

The InChIKey is CIEFHCUKNAIBHI-DFPLNLCPSA-N. The full InChI is InChI=1S/C33H40N2O8S/c1-23(2)19-35(44(38,39)27-15-16-28-29(17-27)42-22-41-28)20-30(36)33(32(3,4)5,43-31(34)37)18-24-11-13-26(14-12-24)40-21-25-9-7-6-8-10-25/h6-17,23H,18-22H2,1-5H3,(H2,34,37)/t33-/m1/s1/i/hD2.

What are the key properties of [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate?

[(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate has a molecular weight of 626.77 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4,4-dimethyl-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]pentan-3-yl] N,N-dideuteriocarbamate is sourced from PubChem (CID 87563970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).