[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate

C54H59N3O12 — CID 123610449

IUPAC[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1cccn1C(C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2C(C)c2ccc(COC(=O)C(C)OC(=O)c3cccn3C(C)c3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3
InChIKeyBFZVFVWTXXPKAA-UHFFFAOYSA-N
MW942.07 g/mol
LogP9.24
Rot. Bonds20

About [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate

[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate (PubChem CID 123610449) has the molecular formula C54H59N3O12 and a molecular weight of 942.07 g/mol. Its IUPAC name is [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
PubChem CID123610449
Molecular FormulaC54H59N3O12
Molecular Weight942.07 g/mol
Exact Mass941.41
IUPAC Name[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1cccn1C(C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2C(C)c2ccc(COC(=O)C(C)OC(=O)c3cccn3C(C)c3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3
InChIKeyBFZVFVWTXXPKAA-UHFFFAOYSA-N
XLogP9.24
TPSA172.59 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.07
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2998496
CID 139090230
CID 139090230
Methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate
CID 71565483
dibenzhydryl (2R,3R)-2,3-bis[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]oxy]butanedioate
CID 49840860
(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
CID 11582180
(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
CID 11598153
methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 23116962
ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate
CID 23116985
methyl 2-methyl-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 23117008
1,4-Dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
CID 54193596
Benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
CID 54375929
Sodium 2-methyl-2-[(4-{(1Z)-3-[2-(4-methylbenzoyl)-1H-pyrrol-1-yl]prop-1-en-1-yl}benzyl)oxy]propionate
CID 59430736

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate?
The IUPAC name of [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate (CID 123610449) is [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate.
What is the SMILES notation for [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate?
The canonical SMILES for [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate is COC(=O)C(OC(=O)c1cccn1C(C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2C(C)c2ccc(COC(=O)C(C)OC(=O)c3cccn3C(C)c3ccccc3)cc2)cc1)C(C)C.
What is the InChIKey of [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate?
The InChIKey is BFZVFVWTXXPKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3.
What are the key properties of [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate?
[1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate has a molecular weight of 942.07 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[1-[2-[1-[[4-[1-[2-(1-methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 123610449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).