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

C33H38N6O8 — CID 153150626

IUPAC3-[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
SMILESCCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C33H38N6O8/c1-4-47-33(44)29-16-25(19-37(29)14-12-30(40)41)35-31(42)27-15-24(20-38(27)18-22(2)3)34-32(43)28-17-26(39(45)46)21-36(28)13-8-11-23-9-6-5-7-10-23/h5-7,9-10,15-17,19-22H,4,8,11-14,18H2,1-3H3,(H,34,43)(H,35,42)(H,40,41)
InChIKeyWAKDHYAZDQCWQG-UHFFFAOYSA-N
MW646.70 g/mol
LogP5.44
Rot. Bonds16

About 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

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 (PubChem CID 153150626) has the molecular formula C33H38N6O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID153150626
Molecular FormulaC33H38N6O8
Molecular Weight646.70 g/mol
Exact Mass646.28
IUPAC Name3-[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
SMILESCCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C33H38N6O8/c1-4-47-33(44)29-16-25(19-37(29)14-12-30(40)41)35-31(42)27-15-24(20-38(27)18-22(2)3)34-32(43)28-17-26(39(45)46)21-36(28)13-8-11-23-9-6-5-7-10-23/h5-7,9-10,15-17,19-22H,4,8,11-14,18H2,1-3H3,(H,34,43)(H,35,42)(H,40,41)
InChIKeyWAKDHYAZDQCWQG-UHFFFAOYSA-N
XLogP5.44
TPSA179.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.44
H-Bond Donors ≤ 53
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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Related Compounds

3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 137411466
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-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294
ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289
ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
CID 160585421
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is WAKDHYAZDQCWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O8/c1-4-47-33(44)29-16-25(19-37(29)14-12-30(40)41)35-31(42)27-15-24(20-38(27)18-22(2)3)34-32(43)28-17-26(39(45)46)21-36(28)13-8-11-23-9-6-5-7-10-23/h5-7,9-10,15-17,19-22H,4,8,11-14,18H2,1-3H3,(H,34,43)(H,35,42)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 646.70 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153150626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).