methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate

C29H39ClN6O4 — CID 69263135

IUPACmethyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N(CCC(C)N1CC2CN(C(=O)c3c(C)ncnc3C)CC2C1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C29H39ClN6O4/c1-18-6-7-24(12-25(18)30)36(29(39)31-10-8-26(37)40-5)11-9-19(2)34-13-22-15-35(16-23(22)14-34)28(38)27-20(3)32-17-33-21(27)4/h6-7,12,17,19,22-23H,8-11,13-16H2,1-5H3,(H,31,39)
InChIKeyUXUTYQMZZRVUAH-UHFFFAOYSA-N
MW571.12 g/mol
LogP3.62
Rot. Bonds9

About methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate

methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate (PubChem CID 69263135) has the molecular formula C29H39ClN6O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate
PubChem CID69263135
Molecular FormulaC29H39ClN6O4
Molecular Weight571.12 g/mol
Exact Mass570.27
IUPAC Namemethyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N(CCC(C)N1CC2CN(C(=O)c3c(C)ncnc3C)CC2C1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C29H39ClN6O4/c1-18-6-7-24(12-25(18)30)36(29(39)31-10-8-26(37)40-5)11-9-19(2)34-13-22-15-35(16-23(22)14-34)28(38)27-20(3)32-17-33-21(27)4/h6-7,12,17,19,22-23H,8-11,13-16H2,1-5H3,(H,31,39)
InChIKeyUXUTYQMZZRVUAH-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate (CID 69263135) is methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate is COC(=O)CCNC(=O)N(CCC(C)N1CC2CN(C(=O)c3c(C)ncnc3C)CC2C1)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate?
The InChIKey is UXUTYQMZZRVUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O4/c1-18-6-7-24(12-25(18)30)36(29(39)31-10-8-26(37)40-5)11-9-19(2)34-13-22-15-35(16-23(22)14-34)28(38)27-20(3)32-17-33-21(27)4/h6-7,12,17,19,22-23H,8-11,13-16H2,1-5H3,(H,31,39).
What are the key properties of methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate?
methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate has a molecular weight of 571.12 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 69263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).