benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate

C42H51N3O6 — CID 57182919

IUPACbenzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
SMILESCCc1c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)[nH]c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)c1CC
InChIInChI=1S/C42H51N3O6/c1-5-35-36(6-2)38(26-45-24-34(20-14-22-47)30(4)40(45)42(49)51-28-32-17-11-8-12-18-32)43-37(35)25-44-23-33(19-13-21-46)29(3)39(44)41(48)50-27-31-15-9-7-10-16-31/h7-12,15-18,23-24,43,46-47H,5-6,13-14,19-22,25-28H2,1-4H3
InChIKeyUNTJHBDYLORPGR-UHFFFAOYSA-N
MW693.89 g/mol
LogP7.02
Rot. Bonds18

About benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate

benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate (PubChem CID 57182919) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
PubChem CID57182919
Molecular FormulaC42H51N3O6
Molecular Weight693.89 g/mol
Exact Mass693.38
IUPAC Namebenzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
SMILESCCc1c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)[nH]c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)c1CC
InChIInChI=1S/C42H51N3O6/c1-5-35-36(6-2)38(26-45-24-34(20-14-22-47)30(4)40(45)42(49)51-28-32-17-11-8-12-18-32)43-37(35)25-44-23-33(19-13-21-46)29(3)39(44)41(48)50-27-31-15-9-7-10-16-31/h7-12,15-18,23-24,43,46-47H,5-6,13-14,19-22,25-28H2,1-4H3
InChIKeyUNTJHBDYLORPGR-UHFFFAOYSA-N
XLogP7.02
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
benzyl 5-{[5-[(benzyloxy)carbonyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
Dibenzyl 5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate]
CID 10628875
2,5-Bis(5-benzyloxycarbonyl-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole
CID 13870527
Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
ethyl 3-(1H-indol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
CID 390183
ethyl 4-methyl-3-(1-phenylpyrrol-3-yl)-1H-pyrrole-2-carboxylate
CID 390187
benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
CID 10424375
ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
CID 11358608
benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate
CID 14859832
benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate
CID 15236538

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate?
The IUPAC name of benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate (CID 57182919) is benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate is CCc1c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)[nH]c(Cn2cc(CCCO)c(C)c2C(=O)OCc2ccccc2)c1CC.
What is the InChIKey of benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate?
The InChIKey is UNTJHBDYLORPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-5-35-36(6-2)38(26-45-24-34(20-14-22-47)30(4)40(45)42(49)51-28-32-17-11-8-12-18-32)43-37(35)25-44-23-33(19-13-21-46)29(3)39(44)41(48)50-27-31-15-9-7-10-16-31/h7-12,15-18,23-24,43,46-47H,5-6,13-14,19-22,25-28H2,1-4H3.
What are the key properties of benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate?
benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate has a molecular weight of 693.89 g/mol, XLogP of 7.02, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 57182919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).