3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

C35H40N4O8 — CID 157061240

IUPAC3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
SMILESCCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C35H40N4O8/c1-4-47-35(44)31-16-27(21-37(31)14-12-34(42)43)18-32(40)29-15-26(22-38(29)20-24(2)3)17-33(41)30-19-28(39(45)46)23-36(30)13-8-11-25-9-6-5-7-10-25/h5-7,9-10,15-16,19,21-24H,4,8,11-14,17-18,20H2,1-3H3,(H,42,43)
InChIKeyZSNKJEXKMCQLIN-UHFFFAOYSA-N
MW644.73 g/mol
LogP5.79
Rot. Bonds18

About 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (PubChem CID 157061240) has the molecular formula C35H40N4O8 and a molecular weight of 644.73 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
PubChem CID157061240
Molecular FormulaC35H40N4O8
Molecular Weight644.73 g/mol
Exact Mass644.28
IUPAC Name3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
SMILESCCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C35H40N4O8/c1-4-47-35(44)31-16-27(21-37(31)14-12-34(42)43)18-32(40)29-15-26(22-38(29)20-24(2)3)17-33(41)30-19-28(39(45)46)23-36(30)13-8-11-25-9-6-5-7-10-25/h5-7,9-10,15-16,19,21-24H,4,8,11-14,17-18,20H2,1-3H3,(H,42,43)
InChIKeyZSNKJEXKMCQLIN-UHFFFAOYSA-N
XLogP5.79
TPSA155.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (CID 157061240) is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is CCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O.
What is the InChIKey of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The InChIKey is ZSNKJEXKMCQLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O8/c1-4-47-35(44)31-16-27(21-37(31)14-12-34(42)43)18-32(40)29-15-26(22-38(29)20-24(2)3)17-33(41)30-19-28(39(45)46)23-36(30)13-8-11-25-9-6-5-7-10-25/h5-7,9-10,15-16,19,21-24H,4,8,11-14,17-18,20H2,1-3H3,(H,42,43).
What are the key properties of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid has a molecular weight of 644.73 g/mol, XLogP of 5.79, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 157061240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).