trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid

C33H42ClN3O4 — CID 24880174

IUPACtrans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)cccc4C)CC3C2)C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C33H42ClN3O4/c1-21-12-13-26(16-29(21)34)37(31(38)27-10-4-5-11-28(27)33(40)41)15-7-14-35-17-24-19-36(20-25(24)18-35)32(39)30-22(2)8-6-9-23(30)3/h6,8-9,12-13,16,24-25,27-28H,4-5,7,10-11,14-15,17-20H2,1-3H3,(H,40,41)/t24?,25?,27-,28-/m0/s1
InChIKeyJAICKDMWZPFEME-ININXCKQSA-N
MW580.17 g/mol
LogP5.58
Rot. Bonds8

About trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 24880174) has the molecular formula C33H42ClN3O4 and a molecular weight of 580.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID24880174
Molecular FormulaC33H42ClN3O4
Molecular Weight580.17 g/mol
Exact Mass579.29
IUPAC Nametrans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)cccc4C)CC3C2)C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C33H42ClN3O4/c1-21-12-13-26(16-29(21)34)37(31(38)27-10-4-5-11-28(27)33(40)41)15-7-14-35-17-24-19-36(20-25(24)18-35)32(39)30-22(2)8-6-9-23(30)3/h6,8-9,12-13,16,24-25,27-28H,4-5,7,10-11,14-15,17-20H2,1-3H3,(H,40,41)/t24?,25?,27-,28-/m0/s1
InChIKeyJAICKDMWZPFEME-ININXCKQSA-N
XLogP5.58
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.17
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 24880174) is trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)cccc4C)CC3C2)C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JAICKDMWZPFEME-ININXCKQSA-N. The full InChI is InChI=1S/C33H42ClN3O4/c1-21-12-13-26(16-29(21)34)37(31(38)27-10-4-5-11-28(27)33(40)41)15-7-14-35-17-24-19-36(20-25(24)18-35)32(39)30-22(2)8-6-9-23(30)3/h6,8-9,12-13,16,24-25,27-28H,4-5,7,10-11,14-15,17-20H2,1-3H3,(H,40,41)/t24?,25?,27-,28-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 580.17 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-chloro-4-methylphenyl)-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24880174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).