benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

C44H51N3O8 — CID 10628875

IUPACbenzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1CC
InChIInChI=1S/C44H51N3O8/c1-7-31-32(8-2)36(24-38-34(20-22-40(49)53-6)28(4)42(47-38)44(51)55-26-30-17-13-10-14-18-30)45-35(31)23-37-33(19-21-39(48)52-5)27(3)41(46-37)43(50)54-25-29-15-11-9-12-16-29/h9-18,45-47H,7-8,19-26H2,1-6H3
InChIKeyJALCMIKHVMIZKG-UHFFFAOYSA-N
MW749.91 g/mol
LogP7.52
Rot. Bonds18

About benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10628875) has the molecular formula C44H51N3O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID10628875
Molecular FormulaC44H51N3O8
Molecular Weight749.91 g/mol
Exact Mass749.37
IUPAC Namebenzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1CC
InChIInChI=1S/C44H51N3O8/c1-7-31-32(8-2)36(24-38-34(20-22-40(49)53-6)28(4)42(47-38)44(51)55-26-30-17-13-10-14-18-30)45-35(31)23-37-33(19-21-39(48)52-5)27(3)41(46-37)43(50)54-25-29-15-11-9-12-16-29/h9-18,45-47H,7-8,19-26H2,1-6H3
InChIKeyJALCMIKHVMIZKG-UHFFFAOYSA-N
XLogP7.52
TPSA152.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 10628875) is benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1CC.
What is the InChIKey of benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JALCMIKHVMIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O8/c1-7-31-32(8-2)36(24-38-34(20-22-40(49)53-6)28(4)42(47-38)44(51)55-26-30-17-13-10-14-18-30)45-35(31)23-37-33(19-21-39(48)52-5)27(3)41(46-37)43(50)54-25-29-15-11-9-12-16-29/h9-18,45-47H,7-8,19-26H2,1-6H3.
What are the key properties of benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 749.91 g/mol, XLogP of 7.52, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10628875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).