3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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

C63H76N8O14 — CID 158326775

IUPAC3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O.Cc1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C33H38N4O6.C30H38N4O8/c1-23(2)19-36-21-27(15-29(36)31(38)16-26-14-24(3)34(20-26)13-11-33(40)41)17-32(39)30-18-28(37(42)43)22-35(30)12-7-10-25-8-5-4-6-9-25;1-6-42-30(39)26-10-22(16-31(26)8-7-29(37)38)12-27(35)24-9-21(17-32(24)14-19(2)3)11-28(36)25-13-23(34(40)41)18-33(25)15-20(4)5/h4-6,8-9,14-15,18,20-23H,7,10-13,16-17,19H2,1-3H3,(H,40,41);9-10,13,16-20H,6-8,11-12,14-15H2,1-5H3,(H,37,38)
InChIKeyGPMSXBGQFPMVKR-UHFFFAOYSA-N
MW1169.34 g/mol
LogP10.74
Rot. Bonds32

About 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 158326775) has the molecular formula C63H76N8O14 and a molecular weight of 1169.34 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 CID158326775
Molecular FormulaC63H76N8O14
Molecular Weight1169.34 g/mol
Exact Mass1168.55
IUPAC Name3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O.Cc1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C33H38N4O6.C30H38N4O8/c1-23(2)19-36-21-27(15-29(36)31(38)16-26-14-24(3)34(20-26)13-11-33(40)41)17-32(39)30-18-28(37(42)43)22-35(30)12-7-10-25-8-5-4-6-9-25;1-6-42-30(39)26-10-22(16-31(26)8-7-29(37)38)12-27(35)24-9-21(17-32(24)14-19(2)3)11-28(36)25-13-23(34(40)41)18-33(25)15-20(4)5/h4-6,8-9,14-15,18,20-23H,7,10-13,16-17,19H2,1-3H3,(H,40,41);9-10,13,16-20H,6-8,11-12,14-15H2,1-5H3,(H,37,38)
InChIKeyGPMSXBGQFPMVKR-UHFFFAOYSA-N
XLogP10.74
TPSA285.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.34
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 with MolForge

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Related Compounds

Isoxazolyl-prodrug of distamycin (stallimycin)
CID 357929
Benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 14831660
Benzyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 14831661
3-[2-Ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
CID 148367217
3-[2-Methyl-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 149384382
3-[2-Ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[4-nitro-1-(3-phenylpropyl)pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 153150626
Methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 157051090
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-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate
CID 157061238
Ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate
CID 157220918
4-[2-[4-[2-(4-Amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 157354893
Methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]imidazol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]imidazole-2-carboxylic acid
CID 157999202
Methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid
CID 158989571

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 158326775) is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O.Cc1cc(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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 GPMSXBGQFPMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6.C30H38N4O8/c1-23(2)19-36-21-27(15-29(36)31(38)16-26-14-24(3)34(20-26)13-11-33(40)41)17-32(39)30-18-28(37(42)43)22-35(30)12-7-10-25-8-5-4-6-9-25;1-6-42-30(39)26-10-22(16-31(26)8-7-29(37)38)12-27(35)24-9-21(17-32(24)14-19(2)3)11-28(36)25-13-23(34(40)41)18-33(25)15-20(4)5/h4-6,8-9,14-15,18,20-23H,7,10-13,16-17,19H2,1-3H3,(H,40,41);9-10,13,16-20H,6-8,11-12,14-15H2,1-5H3,(H,37,38).
What are the key properties of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 1169.34 g/mol, XLogP of 10.74, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-methyl-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 158326775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).