1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride

C21H33ClN4O2 — CID 120657725

IUPAC1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride
SMILESCc1ccc(CNC(=O)NC(CC(C)C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-14(2)8-19(20(26)25-12-17-10-22-11-18(17)13-25)24-21(27)23-9-16-6-4-15(3)5-7-16;/h4-7,14,17-19,22H,8-13H2,1-3H3,(H2,23,24,27);1H/t17-,18+,19?;
InChIKeyXVRHGEXFRVOPII-FMJRHHGGSA-N
MW408.97 g/mol
LogP2.31
Rot. Bonds6

About 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride

1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride (PubChem CID 120657725) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride
PubChem CID120657725
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride
SMILESCc1ccc(CNC(=O)NC(CC(C)C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-14(2)8-19(20(26)25-12-17-10-22-11-18(17)13-25)24-21(27)23-9-16-6-4-15(3)5-7-16;/h4-7,14,17-19,22H,8-13H2,1-3H3,(H2,23,24,27);1H/t17-,18+,19?;
InChIKeyXVRHGEXFRVOPII-FMJRHHGGSA-N
XLogP2.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride with MolForge

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Related Compounds

4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119450650
4-methyl-N-[2-(methylamino)ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]pentanamide;hydrochloride
CID 119501003
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
N-[2-(aminomethyl)cyclopentyl]-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanamide;hydrochloride
CID 119601704
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 120656650
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 120659592
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
CID 120656106
tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 3798080
N-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 120655829

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride?
The IUPAC name of 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride (CID 120657725) is 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride.
What is the SMILES notation for 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride?
The canonical SMILES for 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride is Cc1ccc(CNC(=O)NC(CC(C)C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride?
The InChIKey is XVRHGEXFRVOPII-FMJRHHGGSA-N. The full InChI is InChI=1S/C21H32N4O2.ClH/c1-14(2)8-19(20(26)25-12-17-10-22-11-18(17)13-25)24-21(27)23-9-16-6-4-15(3)5-7-16;/h4-7,14,17-19,22H,8-13H2,1-3H3,(H2,23,24,27);1H/t17-,18+,19?;.
What are the key properties of 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride?
1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea;hydrochloride is sourced from PubChem (CID 120657725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).