1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid

C18H18N6O6 — CID 70374641

IUPAC1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid
SMILESCNC(=O)c1cc(-n2cc([N+](=O)[O-])cc2C(=O)NC)cn1-c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H18N6O6/c1-19-16(25)13-4-11(8-22(13)10-5-15(18(27)28)21(3)7-10)23-9-12(24(29)30)6-14(23)17(26)20-2/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,27,28)
InChIKeyZPRVWOODZNPSQR-UHFFFAOYSA-N
MW414.38 g/mol
LogP0.93
Rot. Bonds6

About 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid

1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid (PubChem CID 70374641) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid
PubChem CID70374641
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid
SMILESCNC(=O)c1cc(-n2cc([N+](=O)[O-])cc2C(=O)NC)cn1-c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H18N6O6/c1-19-16(25)13-4-11(8-22(13)10-5-15(18(27)28)21(3)7-10)23-9-12(24(29)30)6-14(23)17(26)20-2/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,27,28)
InChIKeyZPRVWOODZNPSQR-UHFFFAOYSA-N
XLogP0.93
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134
4-nitro-1-sulfanylpyrrole-2-carboxylic acid
CID 154540538
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
CID 118706462
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid (CID 70374641) is 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid is CNC(=O)c1cc(-n2cc([N+](=O)[O-])cc2C(=O)NC)cn1-c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid?
The InChIKey is ZPRVWOODZNPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-19-16(25)13-4-11(8-22(13)10-5-15(18(27)28)21(3)7-10)23-9-12(24(29)30)6-14(23)17(26)20-2/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,27,28).
What are the key properties of 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid?
1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(methylcarbamoyl)-4-[2-(methylcarbamoyl)-4-nitropyrrol-1-yl]pyrrol-1-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70374641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).