3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate

C40H38N4O17-8 — CID 46931104

IUPAC3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
SMILESO=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]
InChIInChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8
InChIKeyWDFJYRZCZIUBPR-UHFFFAOYSA-F
MW846.75 g/mol
LogP-8.84
Rot. Bonds27

About 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate

3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate (PubChem CID 46931104) has the molecular formula C40H38N4O17-8 and a molecular weight of 846.75 g/mol. Its IUPAC name is 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Name3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
PubChem CID46931104
Molecular FormulaC40H38N4O17-8
Molecular Weight846.75 g/mol
Exact Mass846.23
IUPAC Name3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
SMILESO=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]
InChIInChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8
InChIKeyWDFJYRZCZIUBPR-UHFFFAOYSA-F
XLogP-8.84
TPSA404.43 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.75
LogP ≤ 5-8.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate?
The IUPAC name of 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate (CID 46931104) is 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate is O=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-].
What is the InChIKey of 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate?
The InChIKey is WDFJYRZCZIUBPR-UHFFFAOYSA-F. The full InChI is InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8.
What are the key properties of 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate?
3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate has a molecular weight of 846.75 g/mol, XLogP of -8.84, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 46931104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).