N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C23H31N9O4 — CID 3009881

IUPACN-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-23(36)20-27-19(13-32(20)5)28-22(35)18-10-16(12-31(18)4)26-21(34)17-9-15(25-14-33)11-30(17)3/h9-14H,6-8H2,1-5H3,(H,24,36)(H,25,33)(H,26,34)(H,28,35)
InChIKeyJXYJBURXQZGOEL-UHFFFAOYSA-N
MW497.56 g/mol
LogP0.85
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 3009881) has the molecular formula C23H31N9O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
PubChem CID3009881
Molecular FormulaC23H31N9O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-23(36)20-27-19(13-32(20)5)28-22(35)18-10-16(12-31(18)4)26-21(34)17-9-15(25-14-33)11-30(17)3/h9-14H,6-8H2,1-5H3,(H,24,36)(H,25,33)(H,26,34)(H,28,35)
InChIKeyJXYJBURXQZGOEL-UHFFFAOYSA-N
XLogP0.85
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Netropsin
CID 4461
Distamycin A
CID 3115
1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-, hydrochloride (1:1)
CID 6602691
Anthelvencin A
CID 202542
Monoimidazole Lexitropsin
CID 150552
N-(3-amino-3-iminopropyl)-4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 9917132
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(2-bromoprop-2-enoylamino)-1-methylimidazole-2-carboxamide;hydrochloride
CID 10147046
Distamin
CID 194211
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-isopropyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide
CID 3009864
Netropsin dihydrochloride
CID 5351456
7-Cyclopentyl-2-({1-Methyl-5-[(4-Methylpiperazin-1-Yl)carbonyl]-1h-Pyrrol-3-Yl}amino)-7h-Pyrrolo[2,3-D]pyrimidine-6-Carboxamide
CID 57383477
N-(5-(((5-(((3-Amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1H-pyrrole-2-carboxamide monohydrochloride
CID 168156

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 3009881) is N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The InChIKey is JXYJBURXQZGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-23(36)20-27-19(13-32(20)5)28-22(35)18-10-16(12-31(18)4)26-21(34)17-9-15(25-14-33)11-30(17)3/h9-14H,6-8H2,1-5H3,(H,24,36)(H,25,33)(H,26,34)(H,28,35).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 3009881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).