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

C23H34Cl2N10O3 — CID 142066068

IUPAC4-amino-N-[5-[[5-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
SMILESC/N=C(\NC)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C.Cl.Cl
InChIInChI=1S/C23H32N10O3.2ClH/c1-25-23(26-2)28-7-6-27-20(34)18-9-15(12-32(18)4)30-22(36)19-10-16(13-33(19)5)29-21(35)17-8-14(24)11-31(17)3;;/h8-13H,6-7,24H2,1-5H3,(H,27,34)(H,29,35)(H,30,36)(H2,25,26,28);2*1H
InChIKeyOSLUCMKXEDEQTE-UHFFFAOYSA-N
MW569.50 g/mol
LogP1.16
Rot. Bonds8

About 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

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 (PubChem CID 142066068) has the molecular formula C23H34Cl2N10O3 and a molecular weight of 569.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-N-[5-[[5-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
PubChem CID142066068
Molecular FormulaC23H34Cl2N10O3
Molecular Weight569.50 g/mol
Exact Mass568.22
IUPAC Name4-amino-N-[5-[[5-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
SMILESC/N=C(\NC)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C.Cl.Cl
InChIInChI=1S/C23H32N10O3.2ClH/c1-25-23(26-2)28-7-6-27-20(34)18-9-15(12-32(18)4)30-22(36)19-10-16(13-33(19)5)29-21(35)17-8-14(24)11-31(17)3;;/h8-13H,6-7,24H2,1-5H3,(H,27,34)(H,29,35)(H,30,36)(H2,25,26,28);2*1H
InChIKeyOSLUCMKXEDEQTE-UHFFFAOYSA-N
XLogP1.16
TPSA164.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 70120898
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-(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-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 58831529
4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 70120880
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-[5-[[5-[2-(hydrazinylmethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 70120877
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide
CID 10305475
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide
CID 11343135
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-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NC)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is OSLUCMKXEDEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O3.2ClH/c1-25-23(26-2)28-7-6-27-20(34)18-9-15(12-32(18)4)30-22(36)19-10-16(13-33(19)5)29-21(35)17-8-14(24)11-31(17)3;;/h8-13H,6-7,24H2,1-5H3,(H,27,34)(H,29,35)(H,30,36)(H2,25,26,28);2*1H.
What are the key properties of 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?
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 has a molecular weight of 569.50 g/mol, XLogP of 1.16, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142066068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).