N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

C15H19N7O4 — CID 14039039

IUPACN-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C15H19N7O4/c1-20-7-9(5-11(20)14(23)18-4-3-13(16)17)19-15(24)12-6-10(22(25)26)8-21(12)2/h5-8H,3-4H2,1-2H3,(H3,16,17)(H,18,23)(H,19,24)
InChIKeyGPMPQMAABOKVML-UHFFFAOYSA-N
MW361.36 g/mol
LogP0.58
Rot. Bonds7

About N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 14039039) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
PubChem CID14039039
Molecular FormulaC15H19N7O4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC NameN-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C15H19N7O4/c1-20-7-9(5-11(20)14(23)18-4-3-13(16)17)19-15(24)12-6-10(22(25)26)8-21(12)2/h5-8H,3-4H2,1-2H3,(H3,16,17)(H,18,23)(H,19,24)
InChIKeyGPMPQMAABOKVML-UHFFFAOYSA-N
XLogP0.58
TPSA161.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326149
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide
CID 18916562
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
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
CID 3037891
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide
CID 101056337
N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326162
(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
CID 5471686
N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid
CID 136740245
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
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 11764667

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 14039039) is N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The InChIKey is GPMPQMAABOKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O4/c1-20-7-9(5-11(20)14(23)18-4-3-13(16)17)19-15(24)12-6-10(22(25)26)8-21(12)2/h5-8H,3-4H2,1-2H3,(H3,16,17)(H,18,23)(H,19,24).
What are the key properties of N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 14039039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).