N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide

C30H41N5O2 — CID 69146974

IUPACN-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H41N5O2/c1-21-29(22(2)32-20-31-21)30(37)35-18-25-16-34(17-26(25)19-35)14-13-27(24-11-7-4-8-12-24)33-28(36)15-23-9-5-3-6-10-23/h4,7-8,11-12,20,23,25-27H,3,5-6,9-10,13-19H2,1-2H3,(H,33,36)/t25-,26?,27?/m0/s1
InChIKeyGNSXDZHJPPQTNR-JRFCFUNGSA-N
MW503.69 g/mol
LogP4.32
Rot. Bonds8

About N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide

N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide (PubChem CID 69146974) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
PubChem CID69146974
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC NameN-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H41N5O2/c1-21-29(22(2)32-20-31-21)30(37)35-18-25-16-34(17-26(25)19-35)14-13-27(24-11-7-4-8-12-24)33-28(36)15-23-9-5-3-6-10-23/h4,7-8,11-12,20,23,25-27H,3,5-6,9-10,13-19H2,1-2H3,(H,33,36)/t25-,26?,27?/m0/s1
InChIKeyGNSXDZHJPPQTNR-JRFCFUNGSA-N
XLogP4.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The IUPAC name of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide (CID 69146974) is N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The InChIKey is GNSXDZHJPPQTNR-JRFCFUNGSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-21-29(22(2)32-20-31-21)30(37)35-18-25-16-34(17-26(25)19-35)14-13-27(24-11-7-4-8-12-24)33-28(36)15-23-9-5-3-6-10-23/h4,7-8,11-12,20,23,25-27H,3,5-6,9-10,13-19H2,1-2H3,(H,33,36)/t25-,26?,27?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide has a molecular weight of 503.69 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide is sourced from PubChem (CID 69146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).