N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

C21H25N9O6 — CID 142656951

IUPACN-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)NCCNC(N)=O
InChIInChI=1S/C21H25N9O6/c1-27-9-12(6-15(27)18(31)23-4-5-24-21(22)34)25-19(32)16-7-13(10-28(16)2)26-20(33)17-8-14(30(35)36)11-29(17)3/h6-11H,4-5H2,1-3H3,(H,23,31)(H,25,32)(H,26,33)(H3,22,24,34)
InChIKeyTWELPYARQYPBNB-UHFFFAOYSA-N
MW499.49 g/mol
LogP0.51
Rot. Bonds9

About N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (PubChem CID 142656951) has the molecular formula C21H25N9O6 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
PubChem CID142656951
Molecular FormulaC21H25N9O6
Molecular Weight499.49 g/mol
Exact Mass499.19
IUPAC NameN-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)NCCNC(N)=O
InChIInChI=1S/C21H25N9O6/c1-27-9-12(6-15(27)18(31)23-4-5-24-21(22)34)25-19(32)16-7-13(10-28(16)2)26-20(33)17-8-14(30(35)36)11-29(17)3/h6-11H,4-5H2,1-3H3,(H,23,31)(H,25,32)(H,26,33)(H3,22,24,34)
InChIKeyTWELPYARQYPBNB-UHFFFAOYSA-N
XLogP0.51
TPSA200.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326149
diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
CID 11734229
N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326162
methyl 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 59440204
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (CID 142656951) is N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)NCCNC(N)=O.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The InChIKey is TWELPYARQYPBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O6/c1-27-9-12(6-15(27)18(31)23-4-5-24-21(22)34)25-19(32)16-7-13(10-28(16)2)26-20(33)17-8-14(30(35)36)11-29(17)3/h6-11H,4-5H2,1-3H3,(H,23,31)(H,25,32)(H,26,33)(H3,22,24,34).
What are the key properties of N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 0.51, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 142656951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).