N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide

N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide (PubChem CID 136861612) has the molecular formula C46H58N18O10 and a molecular weight of 1023.09 g/mol. Its IUPAC name is N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide.

Molecular Properties

Compound Name	N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
PubChem CID	136861612
Molecular Formula	C46H58N18O10
Molecular Weight	1023.09 g/mol
Exact Mass	1022.46
IUPAC Name	N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
SMILES	CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc([N+](=O)[O-])cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChI	InChI=1S/C46H58N18O10/c1-57(2)16-10-14-47-37(65)12-15-49-42(68)32-19-29(23-59(32)4)52-45(71)39-54-36(26-62(39)7)56-46(72)40-53-35(25-63(40)8)55-44(70)33-17-27(21-60(33)5)50-38(66)11-9-13-48-41(67)31-18-28(22-58(31)3)51-43(69)34-20-30(64(73)74)24-61(34)6/h17-26H,9-16H2,1-8H3,(H,47,65)(H,48,67)(H,49,68)(H,50,66)(H,51,69)(H,52,71)(H,55,70)(H,56,72)
InChIKey	RQWAFSQQOZPQLW-UHFFFAOYSA-N
XLogP	1.76
TPSA	334.54 Å²
H-Bond Donors	8
H-Bond Acceptors	19
Rotatable Bonds	23
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.09
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?

The IUPAC name of N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide (CID 136861612) is N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide.

What is the SMILES notation for N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?

The canonical SMILES for N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc([N+](=O)[O-])cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?

The InChIKey is RQWAFSQQOZPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N18O10/c1-57(2)16-10-14-47-37(65)12-15-49-42(68)32-19-29(23-59(32)4)52-45(71)39-54-36(26-62(39)7)56-46(72)40-53-35(25-63(40)8)55-44(70)33-17-27(21-60(33)5)50-38(66)11-9-13-48-41(67)31-18-28(22-58(31)3)51-43(69)34-20-30(64(73)74)24-61(34)6/h17-26H,9-16H2,1-8H3,(H,47,65)(H,48,67)(H,49,68)(H,50,66)(H,51,69)(H,52,71)(H,55,70)(H,56,72).

What are the key properties of N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?

Where does this data come from?

All data for N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide is sourced from PubChem (CID 136861612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).