ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate

C34H39ClN4O5 — CID 19797537

IUPACethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(Cc2ccccc2)n2ccc(C(=O)OCC)c2C)cc1
InChIInChI=1S/C34H39ClN4O5/c1-5-7-13-30-37-32(35)28(21-31(40)43-4)39(30)22-25-14-16-26(17-15-25)36-33(41)29(20-24-11-9-8-10-12-24)38-19-18-27(23(38)3)34(42)44-6-2/h8-12,14-19,29H,5-7,13,20-22H2,1-4H3,(H,36,41)
InChIKeyDLNAUNMVOJVTKL-UHFFFAOYSA-N
MW619.16 g/mol
LogP6.35
Rot. Bonds14

About ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate

ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate (PubChem CID 19797537) has the molecular formula C34H39ClN4O5 and a molecular weight of 619.16 g/mol. Its IUPAC name is ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
PubChem CID19797537
Molecular FormulaC34H39ClN4O5
Molecular Weight619.16 g/mol
Exact Mass618.26
IUPAC Nameethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(Cc2ccccc2)n2ccc(C(=O)OCC)c2C)cc1
InChIInChI=1S/C34H39ClN4O5/c1-5-7-13-30-37-32(35)28(21-31(40)43-4)39(30)22-25-14-16-26(17-15-25)36-33(41)29(20-24-11-9-8-10-12-24)38-19-18-27(23(38)3)34(42)44-6-2/h8-12,14-19,29H,5-7,13,20-22H2,1-4H3,(H,36,41)
InChIKeyDLNAUNMVOJVTKL-UHFFFAOYSA-N
XLogP6.35
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
CID 19815454
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15159736
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
CID 19799002
4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
CID 87219092

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate (CID 19797537) is ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(Cc2ccccc2)n2ccc(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate?
The InChIKey is DLNAUNMVOJVTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O5/c1-5-7-13-30-37-32(35)28(21-31(40)43-4)39(30)22-25-14-16-26(17-15-25)36-33(41)29(20-24-11-9-8-10-12-24)38-19-18-27(23(38)3)34(42)44-6-2/h8-12,14-19,29H,5-7,13,20-22H2,1-4H3,(H,36,41).
What are the key properties of ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate?
ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate has a molecular weight of 619.16 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 19797537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).