ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate

C27H30N2O6 — CID 24720825

IUPACethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C27H30N2O6/c1-6-34-25(31)24-23(28-26(32)27(3,4)35-18(2)30)22(20-12-14-21(33-5)15-13-20)17-29(24)16-19-10-8-7-9-11-19/h7-15,17H,6,16H2,1-5H3,(H,28,32)
InChIKeyZSVOJRNWAKDDPS-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.67
Rot. Bonds9

About ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate

ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 24720825) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID24720825
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nameethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C27H30N2O6/c1-6-34-25(31)24-23(28-26(32)27(3,4)35-18(2)30)22(20-12-14-21(33-5)15-13-20)17-29(24)16-19-10-8-7-9-11-19/h7-15,17H,6,16H2,1-5H3,(H,28,32)
InChIKeyZSVOJRNWAKDDPS-UHFFFAOYSA-N
XLogP4.67
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 24720825) is ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is ZSVOJRNWAKDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-6-34-25(31)24-23(28-26(32)27(3,4)35-18(2)30)22(20-12-14-21(33-5)15-13-20)17-29(24)16-19-10-8-7-9-11-19/h7-15,17H,6,16H2,1-5H3,(H,28,32).
What are the key properties of ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-acetyloxy-2-methylpropanoyl)amino]-1-benzyl-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 24720825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).