benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C37H36N2O6 — CID 15229651

IUPACbenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)cc1
InChIInChI=1S/C37H36N2O6/c1-22-24(3)33(36(41)44-20-26-12-8-6-9-13-26)38-31(22)30(28-16-18-29(19-17-28)35(40)43-5)32-23(2)25(4)34(39-32)37(42)45-21-27-14-10-7-11-15-27/h6-19,30,38-39H,20-21H2,1-5H3
InChIKeyJNXOOTYLEJCLKT-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.26
Rot. Bonds10

About benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 15229651) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID15229651
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Namebenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)cc1
InChIInChI=1S/C37H36N2O6/c1-22-24(3)33(36(41)44-20-26-12-8-6-9-13-26)38-31(22)30(28-16-18-29(19-17-28)35(40)43-5)32-23(2)25(4)34(39-32)37(42)45-21-27-14-10-7-11-15-27/h6-19,30,38-39H,20-21H2,1-5H3
InChIKeyJNXOOTYLEJCLKT-UHFFFAOYSA-N
XLogP7.26
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101083395
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10556810
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
CID 102186420
methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
CID 11200963

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 15229651) is benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)cc1.
What is the InChIKey of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JNXOOTYLEJCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-22-24(3)33(36(41)44-20-26-12-8-6-9-13-26)38-31(22)30(28-16-18-29(19-17-28)35(40)43-5)32-23(2)25(4)34(39-32)37(42)45-21-27-14-10-7-11-15-27/h6-19,30,38-39H,20-21H2,1-5H3.
What are the key properties of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 604.70 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).