tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C28H35N3O3S — CID 70858291

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
InChIInChI=1S/C28H35N3O3S/c1-27(2,3)23(30-26(33)34-28(4,5)6)25(32)31-16-10-15-22(31)24-29-21(17-35-24)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17,22-23H,10,15-16H2,1-6H3,(H,30,33)/t22?,23-/m1/s1
InChIKeyGXXBXDOMBJXRBB-OZAIVSQSSA-N
MW493.67 g/mol
LogP6.57
Rot. Bonds4

About tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70858291) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID70858291
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
InChIInChI=1S/C28H35N3O3S/c1-27(2,3)23(30-26(33)34-28(4,5)6)25(32)31-16-10-15-22(31)24-29-21(17-35-24)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17,22-23H,10,15-16H2,1-6H3,(H,30,33)/t22?,23-/m1/s1
InChIKeyGXXBXDOMBJXRBB-OZAIVSQSSA-N
XLogP6.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-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 tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70858291) is tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GXXBXDOMBJXRBB-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-27(2,3)23(30-26(33)34-28(4,5)6)25(32)31-16-10-15-22(31)24-29-21(17-35-24)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17,22-23H,10,15-16H2,1-6H3,(H,30,33)/t22?,23-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 493.67 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70858291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).