N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride

C22H28ClN9O5 — CID 90674925

IUPACN-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC(C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C22H27N9O5.ClH/c1-12(5-19(23)24)25-20(32)16-6-13(9-28(16)2)26-21(33)17-7-14(10-29(17)3)27-22(34)18-8-15(31(35)36)11-30(18)4;/h6-12H,5H2,1-4H3,(H3,23,24)(H,25,32)(H,26,33)(H,27,34);1H
InChIKeyFULNHYLLWZZVNP-UHFFFAOYSA-N
MW533.98 g/mol
LogP1.98
Rot. Bonds9

About N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride

N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride (PubChem CID 90674925) has the molecular formula C22H28ClN9O5 and a molecular weight of 533.98 g/mol. Its IUPAC name is N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride
PubChem CID90674925
Molecular FormulaC22H28ClN9O5
Molecular Weight533.98 g/mol
Exact Mass533.19
IUPAC NameN-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC(C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C22H27N9O5.ClH/c1-12(5-19(23)24)25-20(32)16-6-13(9-28(16)2)26-21(33)17-7-14(10-29(17)3)27-22(34)18-8-15(31(35)36)11-30(18)4;/h6-12H,5H2,1-4H3,(H3,23,24)(H,25,32)(H,26,33)(H,27,34);1H
InChIKeyFULNHYLLWZZVNP-UHFFFAOYSA-N
XLogP1.98
TPSA195.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride (CID 90674925) is N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CC(C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride?
The InChIKey is FULNHYLLWZZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O5.ClH/c1-12(5-19(23)24)25-20(32)16-6-13(9-28(16)2)26-21(33)17-7-14(10-29(17)3)27-22(34)18-8-15(31(35)36)11-30(18)4;/h6-12H,5H2,1-4H3,(H3,23,24)(H,25,32)(H,26,33)(H,27,34);1H.
What are the key properties of N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride?
N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride has a molecular weight of 533.98 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 90674925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).