tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid

C25H34N2O6S — CID 130448404

IUPACtert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid
SMILESCC1(C)[C@H](C(=O)NC(C(=O)C2CC2)C2CC2)[C@H]1c1ccc(S(=O)(=O)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C25H34N2O6S/c1-24(2,3)27(23(30)31)34(32,33)17-12-10-14(11-13-17)18-19(25(18,4)5)22(29)26-20(15-6-7-15)21(28)16-8-9-16/h10-13,15-16,18-20H,6-9H2,1-5H3,(H,26,29)(H,30,31)/t18-,19+,20?/m1/s1
InChIKeyGADDMLQENIODBB-LFPSWIHMSA-N
MW490.62 g/mol
LogP3.77
Rot. Bonds8

About tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid

tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid (PubChem CID 130448404) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid
PubChem CID130448404
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nametert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid
SMILESCC1(C)[C@H](C(=O)NC(C(=O)C2CC2)C2CC2)[C@H]1c1ccc(S(=O)(=O)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C25H34N2O6S/c1-24(2,3)27(23(30)31)34(32,33)17-12-10-14(11-13-17)18-19(25(18,4)5)22(29)26-20(15-6-7-15)21(28)16-8-9-16/h10-13,15-16,18-20H,6-9H2,1-5H3,(H,26,29)(H,30,31)/t18-,19+,20?/m1/s1
InChIKeyGADDMLQENIODBB-LFPSWIHMSA-N
XLogP3.77
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid?
The IUPAC name of tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid (CID 130448404) is tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid.
What is the SMILES notation for tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid?
The canonical SMILES for tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid is CC1(C)[C@H](C(=O)NC(C(=O)C2CC2)C2CC2)[C@H]1c1ccc(S(=O)(=O)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid?
The InChIKey is GADDMLQENIODBB-LFPSWIHMSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-24(2,3)27(23(30)31)34(32,33)17-12-10-14(11-13-17)18-19(25(18,4)5)22(29)26-20(15-6-7-15)21(28)16-8-9-16/h10-13,15-16,18-20H,6-9H2,1-5H3,(H,26,29)(H,30,31)/t18-,19+,20?/m1/s1.
What are the key properties of tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid?
tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid has a molecular weight of 490.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(1R,3R)-3-[(1,2-dicyclopropyl-2-oxoethyl)carbamoyl]-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 130448404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).