[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid

C21H31N3O3 — CID 69147548

IUPAC[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid
SMILESCC(C)CC(=O)N1CC2CN(CCC(NC(=O)O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H31N3O3/c1-15(2)10-20(25)24-13-17-11-23(12-18(17)14-24)9-8-19(22-21(26)27)16-6-4-3-5-7-16/h3-7,15,17-19,22H,8-14H2,1-2H3,(H,26,27)/t17-,18?,19?/m0/s1
InChIKeyKFXRVORMMHBMMY-VIQWUECVSA-N
MW373.50 g/mol
LogP2.82
Rot. Bonds7

About [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid

[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid (PubChem CID 69147548) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid
PubChem CID69147548
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid
SMILESCC(C)CC(=O)N1CC2CN(CCC(NC(=O)O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H31N3O3/c1-15(2)10-20(25)24-13-17-11-23(12-18(17)14-24)9-8-19(22-21(26)27)16-6-4-3-5-7-16/h3-7,15,17-19,22H,8-14H2,1-2H3,(H,26,27)/t17-,18?,19?/m0/s1
InChIKeyKFXRVORMMHBMMY-VIQWUECVSA-N
XLogP2.82
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
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
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195
N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11649385
[3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane
CID 69147564
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-methylpyrrole-2-carboxamide
CID 11505313
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
N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide
CID 140518518
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202
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

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid?
The IUPAC name of [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid (CID 69147548) is [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid.
What is the SMILES notation for [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid?
The canonical SMILES for [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid is CC(C)CC(=O)N1CC2CN(CCC(NC(=O)O)c3ccccc3)C[C@H]2C1.
What is the InChIKey of [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid?
The InChIKey is KFXRVORMMHBMMY-VIQWUECVSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15(2)10-20(25)24-13-17-11-23(12-18(17)14-24)9-8-19(22-21(26)27)16-6-4-3-5-7-16/h3-7,15,17-19,22H,8-14H2,1-2H3,(H,26,27)/t17-,18?,19?/m0/s1.
What are the key properties of [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid?
[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid has a molecular weight of 373.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid is sourced from PubChem (CID 69147548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).