4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

C16H24N8O2 — CID 70120898

IUPAC4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESC/N=C(\N)NCCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C16H24N8O2/c1-19-16(18)21-5-4-20-14(25)13-7-11(9-24(13)3)22-15(26)12-6-10(17)8-23(12)2/h6-9H,4-5,17H2,1-3H3,(H,20,25)(H,22,26)(H3,18,19,21)
InChIKeyQPNKBWPMJKSEEN-UHFFFAOYSA-N
MW360.42 g/mol
LogP-0.54
Rot. Bonds6

About 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 70120898) has the molecular formula C16H24N8O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID70120898
Molecular FormulaC16H24N8O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESC/N=C(\N)NCCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C16H24N8O2/c1-19-16(18)21-5-4-20-14(25)13-7-11(9-24(13)3)22-15(26)12-6-10(17)8-23(12)2/h6-9H,4-5,17H2,1-3H3,(H,20,25)(H,22,26)(H3,18,19,21)
InChIKeyQPNKBWPMJKSEEN-UHFFFAOYSA-N
XLogP-0.54
TPSA144.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
4-amino-N-[5-[[5-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 142066068
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 142656969
4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 70120880
4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 58831529
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 85397824
4-amino-N-[5-[[5-[2-(hydrazinylmethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 70120878
4-amino-N-[5-[[5-[2-(hydrazinylmethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 70120877
4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 70120898) is 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is C/N=C(\N)NCCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C.
What is the InChIKey of 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is QPNKBWPMJKSEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O2/c1-19-16(18)21-5-4-20-14(25)13-7-11(9-24(13)3)22-15(26)12-6-10(17)8-23(12)2/h6-9H,4-5,17H2,1-3H3,(H,20,25)(H,22,26)(H3,18,19,21).
What are the key properties of 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 360.42 g/mol, XLogP of -0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 70120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).