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

C46H51Br3IN3O16 — CID 10441443

IUPACbenzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)OCC(Br)(Br)Br)c(CCC(=O)OC)c2CC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC(=O)OC)c2CCC(=O)OC)N=C1I
InChIInChI=1S/C46H51Br3IN3O16/c1-62-34(54)15-12-26-30(19-38(58)66-5)41(43(60)68-23-25-10-8-7-9-11-25)51-32(26)21-45(31(20-39(59)67-6)28(42(50)53-45)14-17-36(56)64-3)22-33-29(18-37(57)65-4)27(13-16-35(55)63-2)40(52-33)44(61)69-24-46(47,48)49/h7-11,51-52H,12-24H2,1-6H3
InChIKeySXIWZPVYFNCQIQ-UHFFFAOYSA-N
MW1268.53 g/mol
LogP6.52
Rot. Bonds24

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

benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 10441443) has the molecular formula C46H51Br3IN3O16 and a molecular weight of 1268.53 g/mol. Its IUPAC name is benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
PubChem CID10441443
Molecular FormulaC46H51Br3IN3O16
Molecular Weight1268.53 g/mol
Exact Mass1264.99
IUPAC Namebenzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)OCC(Br)(Br)Br)c(CCC(=O)OC)c2CC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC(=O)OC)c2CCC(=O)OC)N=C1I
InChIInChI=1S/C46H51Br3IN3O16/c1-62-34(54)15-12-26-30(19-38(58)66-5)41(43(60)68-23-25-10-8-7-9-11-25)51-32(26)21-45(31(20-39(59)67-6)28(42(50)53-45)14-17-36(56)64-3)22-33-29(18-37(57)65-4)27(13-16-35(55)63-2)40(52-33)44(61)69-24-46(47,48)49/h7-11,51-52H,12-24H2,1-6H3
InChIKeySXIWZPVYFNCQIQ-UHFFFAOYSA-N
XLogP6.52
TPSA254.34 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.53
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Related Compounds

2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11125590
3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
CID 10795829
benzyl 4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methylpyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10746297
benzyl 4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10461612
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10055672
benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10747108
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10581493
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
CID 10578895
benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11798686

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 10441443) is benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)OCC(Br)(Br)Br)c(CCC(=O)OC)c2CC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC(=O)OC)c2CCC(=O)OC)N=C1I.
What is the InChIKey of benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is SXIWZPVYFNCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51Br3IN3O16/c1-62-34(54)15-12-26-30(19-38(58)66-5)41(43(60)68-23-25-10-8-7-9-11-25)51-32(26)21-45(31(20-39(59)67-6)28(42(50)53-45)14-17-36(56)64-3)22-33-29(18-37(57)65-4)27(13-16-35(55)63-2)40(52-33)44(61)69-24-46(47,48)49/h7-11,51-52H,12-24H2,1-6H3.
What are the key properties of benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1268.53 g/mol, XLogP of 6.52, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10441443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).