2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate

C25H34N2O6S — CID 91325207

IUPAC2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)Oc2cc(NS(C)(=O)=O)ccc2[C@H](N(C(=O)OCCc2ccccc2)C(C)(C)C)[C@H]1O
InChIInChI=1S/C25H34N2O6S/c1-24(2,3)27(23(29)32-15-14-17-10-8-7-9-11-17)21-19-13-12-18(26-34(6,30)31)16-20(19)33-25(4,5)22(21)28/h7-13,16,21-22,26,28H,14-15H2,1-6H3/t21-,22+/m0/s1
InChIKeyWWHXEBOTQAPURA-FCHUYYIVSA-N
MW490.62 g/mol
LogP4.11
Rot. Bonds6

About 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate

2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate (PubChem CID 91325207) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
PubChem CID91325207
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)Oc2cc(NS(C)(=O)=O)ccc2[C@H](N(C(=O)OCCc2ccccc2)C(C)(C)C)[C@H]1O
InChIInChI=1S/C25H34N2O6S/c1-24(2,3)27(23(29)32-15-14-17-10-8-7-9-11-17)21-19-13-12-18(26-34(6,30)31)16-20(19)33-25(4,5)22(21)28/h7-13,16,21-22,26,28H,14-15H2,1-6H3/t21-,22+/m0/s1
InChIKeyWWHXEBOTQAPURA-FCHUYYIVSA-N
XLogP4.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]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 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate (CID 91325207) is 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate is CC1(C)Oc2cc(NS(C)(=O)=O)ccc2[C@H](N(C(=O)OCCc2ccccc2)C(C)(C)C)[C@H]1O.
What is the InChIKey of 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The InChIKey is WWHXEBOTQAPURA-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-24(2,3)27(23(29)32-15-14-17-10-8-7-9-11-17)21-19-13-12-18(26-34(6,30)31)16-20(19)33-25(4,5)22(21)28/h7-13,16,21-22,26,28H,14-15H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate has a molecular weight of 490.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 91325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).