ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

C24H32N2O7 — CID 127042134

IUPACethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C24H32N2O7/c1-7-31-22(29)17-13-26(21(28)19(17)32-14-16-11-9-8-10-12-16)20(27)18(15(2)3)25-23(30)33-24(4,5)6/h8-12,15,18H,7,13-14H2,1-6H3,(H,25,30)
InChIKeyKRHBDRJMHPGAMY-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.94
Rot. Bonds8

About ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (PubChem CID 127042134) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
PubChem CID127042134
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Nameethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C24H32N2O7/c1-7-31-22(29)17-13-26(21(28)19(17)32-14-16-11-9-8-10-12-16)20(27)18(15(2)3)25-23(30)33-24(4,5)6/h8-12,15,18H,7,13-14H2,1-6H3,(H,25,30)
InChIKeyKRHBDRJMHPGAMY-UHFFFAOYSA-N
XLogP2.94
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 183798
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CID 444626
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CID 11786957
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CID 23648420
CID 23648420
CID 23648441
CID 23648441
CID 294932
CID 294932
CID 4432220
CID 4432220
CID 10593841
CID 10593841
CID 44380948
CID 44380948
CID 71459588
CID 71459588
CID 9827472
CID 9827472
CID 154732691
CID 154732691

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (CID 127042134) is ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The InChIKey is KRHBDRJMHPGAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-7-31-22(29)17-13-26(21(28)19(17)32-14-16-11-9-8-10-12-16)20(27)18(15(2)3)25-23(30)33-24(4,5)6/h8-12,15,18H,7,13-14H2,1-6H3,(H,25,30).
What are the key properties of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 127042134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).