tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C31H33Cl2NO6S — CID 67709378

IUPACtert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)C(=O)O1
InChIInChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-27(17-20-8-5-4-6-9-20)28-18-22(29(35)39-28)16-21-12-14-23(15-13-21)41(37,38)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28H,16-19H2,1-3H3,(H,34,36)/t22-,27+,28+/m1/s1
InChIKeyMXSABINSJPJGPW-WWEDSPNTSA-N
MW618.58 g/mol
LogP6.58
Rot. Bonds9

About tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 67709378) has the molecular formula C31H33Cl2NO6S and a molecular weight of 618.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID67709378
Molecular FormulaC31H33Cl2NO6S
Molecular Weight618.58 g/mol
Exact Mass617.14
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)C(=O)O1
InChIInChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-27(17-20-8-5-4-6-9-20)28-18-22(29(35)39-28)16-21-12-14-23(15-13-21)41(37,38)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28H,16-19H2,1-3H3,(H,34,36)/t22-,27+,28+/m1/s1
InChIKeyMXSABINSJPJGPW-WWEDSPNTSA-N
XLogP6.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 67709378) is tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is MXSABINSJPJGPW-WWEDSPNTSA-N. The full InChI is InChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-27(17-20-8-5-4-6-9-20)28-18-22(29(35)39-28)16-21-12-14-23(15-13-21)41(37,38)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28H,16-19H2,1-3H3,(H,34,36)/t22-,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 618.58 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 67709378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).