[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

C34H48ClN7O4 — CID 69150523

IUPAC[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C(N)C(C)C)CC2)cc1Cl
InChIInChI=1S/C34H48ClN7O4/c1-21(2)31(36)33(44)40-13-9-28(10-14-40)46-34(45)42(27-8-7-22(3)29(35)15-27)12-6-11-39-16-25-18-41(19-26(25)17-39)32(43)30-23(4)37-20-38-24(30)5/h7-8,15,20-21,25-26,28,31H,6,9-14,16-19,36H2,1-5H3
InChIKeyVSAAAPOYDPNOGR-UHFFFAOYSA-N
MW654.26 g/mol
LogP4.07
Rot. Bonds9

About [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69150523) has the molecular formula C34H48ClN7O4 and a molecular weight of 654.26 g/mol. Its IUPAC name is [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

Compound Name[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69150523
Molecular FormulaC34H48ClN7O4
Molecular Weight654.26 g/mol
Exact Mass653.35
IUPAC Name[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C(N)C(C)C)CC2)cc1Cl
InChIInChI=1S/C34H48ClN7O4/c1-21(2)31(36)33(44)40-13-9-28(10-14-40)46-34(45)42(27-8-7-22(3)29(35)15-27)12-6-11-39-16-25-18-41(19-26(25)17-39)32(43)30-23(4)37-20-38-24(30)5/h7-8,15,20-21,25-26,28,31H,6,9-14,16-19,36H2,1-5H3
InChIKeyVSAAAPOYDPNOGR-UHFFFAOYSA-N
XLogP4.07
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The IUPAC name of [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69150523) is [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.
What is the SMILES notation for [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The canonical SMILES for [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C(N)C(C)C)CC2)cc1Cl.
What is the InChIKey of [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is VSAAAPOYDPNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN7O4/c1-21(2)31(36)33(44)40-13-9-28(10-14-40)46-34(45)42(27-8-7-22(3)29(35)15-27)12-6-11-39-16-25-18-41(19-26(25)17-39)32(43)30-23(4)37-20-38-24(30)5/h7-8,15,20-21,25-26,28,31H,6,9-14,16-19,36H2,1-5H3.
What are the key properties of [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 654.26 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69150523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).