benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C25H24N6O6 — CID 14831660

IUPACbenzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)OCc2ccccc2)n(C)c1
InChIInChI=1S/C25H24N6O6/c1-28-12-17(26-24(33)21-11-19(31(35)36)14-30(21)3)9-20(28)23(32)27-18-10-22(29(2)13-18)25(34)37-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyXDJDPJNOKYBPJU-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.47
Rot. Bonds8

About benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 14831660) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID14831660
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Namebenzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)OCc2ccccc2)n(C)c1
InChIInChI=1S/C25H24N6O6/c1-28-12-17(26-24(33)21-11-19(31(35)36)14-30(21)3)9-20(28)23(32)27-18-10-22(29(2)13-18)25(34)37-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyXDJDPJNOKYBPJU-UHFFFAOYSA-N
XLogP3.47
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Ethyl 4-[(benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylate
CID 44568498
Methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate
CID 592893
Isoxazolyl-prodrug of distamycin (stallimycin)
CID 357929
ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438832
1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester
CID 3231931
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate
CID 10102120
Methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 404109
Methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231595
Methyl 4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 16082632
Methyl 4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44415989
Ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 6488354

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 14831660) is benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)OCc2ccccc2)n(C)c1.
What is the InChIKey of benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is XDJDPJNOKYBPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-28-12-17(26-24(33)21-11-19(31(35)36)14-30(21)3)9-20(28)23(32)27-18-10-22(29(2)13-18)25(34)37-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,26,33)(H,27,32).
What are the key properties of benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 14831660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).