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

C28H38N4O3 — CID 69150119

IUPACtert-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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)OC(C)(C)C)c3cccnc3)CC2C1
InChIInChI=1S/C28H38N4O3/c1-19-8-6-9-20(2)25(19)26(33)32-17-22-15-31(16-23(22)18-32)13-11-24(21-10-7-12-29-14-21)30-27(34)35-28(3,4)5/h6-10,12,14,22-24H,11,13,15-18H2,1-5H3,(H,30,34)/t22?,23?,24-/m0/s1
InChIKeyFFFVOAZCSZUDKE-VHYCJAOWSA-N
MW478.64 g/mol
LogP4.36
Rot. Bonds6

About 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

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 (PubChem CID 69150119) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69150119
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nametert-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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)OC(C)(C)C)c3cccnc3)CC2C1
InChIInChI=1S/C28H38N4O3/c1-19-8-6-9-20(2)25(19)26(33)32-17-22-15-31(16-23(22)18-32)13-11-24(21-10-7-12-29-14-21)30-27(34)35-28(3,4)5/h6-10,12,14,22-24H,11,13,15-18H2,1-5H3,(H,30,34)/t22?,23?,24-/m0/s1
InChIKeyFFFVOAZCSZUDKE-VHYCJAOWSA-N
XLogP4.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
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-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
CID 69150139
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
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
2-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 24880747
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 11592286
(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 89068637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)OC(C)(C)C)c3cccnc3)CC2C1.
What is the InChIKey of 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?
The InChIKey is FFFVOAZCSZUDKE-VHYCJAOWSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-19-8-6-9-20(2)25(19)26(33)32-17-22-15-31(16-23(22)18-32)13-11-24(21-10-7-12-29-14-21)30-27(34)35-28(3,4)5/h6-10,12,14,22-24H,11,13,15-18H2,1-5H3,(H,30,34)/t22?,23?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69150119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).