tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate

C29H40N4O3 — CID 69147249

IUPACtert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CC(C)C(NC(=O)OC(C)(C)C)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H40N4O3/c1-19-12-13-30-21(3)25(19)27(34)33-17-23-15-32(16-24(23)18-33)14-20(2)26(22-10-8-7-9-11-22)31-28(35)36-29(4,5)6/h7-13,20,23-24,26H,14-18H2,1-6H3,(H,31,35)/t20?,23-,24?,26?/m0/s1
InChIKeyNGWHKGVSBYDCOK-CDKUNUKQSA-N
MW492.66 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate

tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate (PubChem CID 69147249) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
PubChem CID69147249
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Nametert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CC(C)C(NC(=O)OC(C)(C)C)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H40N4O3/c1-19-12-13-30-21(3)25(19)27(34)33-17-23-15-32(16-24(23)18-33)14-20(2)26(22-10-8-7-9-11-22)31-28(35)36-29(4,5)6/h7-13,20,23-24,26H,14-18H2,1-6H3,(H,31,35)/t20?,23-,24?,26?/m0/s1
InChIKeyNGWHKGVSBYDCOK-CDKUNUKQSA-N
XLogP4.60
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
CID 69148790
tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 161345903
N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]propanamide
CID 69146427
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 69148489
tert-butyl N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-pyridin-3-ylpropyl]carbamate
CID 69150119
N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
CID 69147588
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-hydroxy-2-methylpropanamide
CID 69147126
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methylpropanamide
CID 11570394
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate (CID 69147249) is tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate is Cc1ccnc(C)c1C(=O)N1CC2CN(CC(C)C(NC(=O)OC(C)(C)C)c3ccccc3)C[C@H]2C1.
What is the InChIKey of tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The InChIKey is NGWHKGVSBYDCOK-CDKUNUKQSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-19-12-13-30-21(3)25(19)27(34)33-17-23-15-32(16-24(23)18-33)14-20(2)26(22-10-8-7-9-11-22)31-28(35)36-29(4,5)6/h7-13,20,23-24,26H,14-18H2,1-6H3,(H,31,35)/t20?,23-,24?,26?/m0/s1.
What are the key properties of tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate is sourced from PubChem (CID 69147249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).