N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride

C21H30ClN15O4 — CID 45259410

IUPACN-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CN=C(N)N)cn3C)cn2C)cn1C
InChIInChI=1S/C21H29N15O4.ClH/c1-34-8-12(30-15(34)18(38)26-5-4-10(22)23)32-20(40)17-31-13(9-36(17)3)33-19(39)16-29-11(7-35(16)2)28-14(37)6-27-21(24)25;/h7-9H,4-6H2,1-3H3,(H3,22,23)(H,26,38)(H,28,37)(H,32,40)(H,33,39)(H4,24,25,27);1H
InChIKeyJXTRESOTOWMLBU-UHFFFAOYSA-N
MW592.03 g/mol
LogP-1.92
Rot. Bonds11

About N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride

N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride (PubChem CID 45259410) has the molecular formula C21H30ClN15O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride
PubChem CID45259410
Molecular FormulaC21H30ClN15O4
Molecular Weight592.03 g/mol
Exact Mass591.23
IUPAC NameN-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CN=C(N)N)cn3C)cn2C)cn1C
InChIInChI=1S/C21H29N15O4.ClH/c1-34-8-12(30-15(34)18(38)26-5-4-10(22)23)32-20(40)17-31-13(9-36(17)3)33-19(39)16-29-11(7-35(16)2)28-14(37)6-27-21(24)25;/h7-9H,4-6H2,1-3H3,(H3,22,23)(H,26,38)(H,28,37)(H,32,40)(H,33,39)(H4,24,25,27);1H
InChIKeyJXTRESOTOWMLBU-UHFFFAOYSA-N
XLogP-1.92
TPSA284.13 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 5-1.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 10473815
Di-imidazole lexitropsin
CID 449424
N-(2-(((2-(Dimethylamino)ethyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)-4-(((4-(formylamino)-1-methyl-1H-imidazol-2-yl)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxamide
CID 1265
1H-Imidazole-2-carboxamide, 4-((((aminoiminomethyl)amino)acetyl)amino)-N-(2-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)-1-methyl-, sulfate (1:1)
CID 149711
N-[2-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-imidazol-4-yl]-4-[(2-guanidinoacetyl)amino]-1-methyl-imidazole-2-carboxamide
CID 149712
1H-Imidazole-2-carboxamide, 4-[[[(aminoiminomethyl)amino]acetyl]amino]-N-[2-[[[2-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-imidazol-4-yl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]-1-methyl-
CID 175886
N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-4-formamido-1-methyl-imidazole-2-carboxamide
CID 3009882
(E)-N,N'-bis[2-[[2-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]but-2-enediamide
CID 6475832
4-[(2-bromoacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10004140
4-(cyclopropanecarbonylamino)-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10386380
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10409331
N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-ethylimidazol-4-yl]carbamoyl]-1-ethylimidazol-4-yl]-1-ethyl-4-formamidoimidazole-2-carboxamide
CID 11249714

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride (CID 45259410) is N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CN=C(N)N)cn3C)cn2C)cn1C.
What is the InChIKey of N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride?
The InChIKey is JXTRESOTOWMLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N15O4.ClH/c1-34-8-12(30-15(34)18(38)26-5-4-10(22)23)32-20(40)17-31-13(9-36(17)3)33-19(39)16-29-11(7-35(16)2)28-14(37)6-27-21(24)25;/h7-9H,4-6H2,1-3H3,(H3,22,23)(H,26,38)(H,28,37)(H,32,40)(H,33,39)(H4,24,25,27);1H.
What are the key properties of N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride?
N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride has a molecular weight of 592.03 g/mol, XLogP of -1.92, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45259410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).