1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride

C32H51Cl4N19O3 — CID 173303595

IUPAC1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)NN=CC(C)CCCN(C(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1)C(=NN/C(N)=N/[H])Nc1cc(C(C)=NN/C(N)=N/[H])cc(C(C)=NN/C(N)=N/[H])c1
InChIInChI=1S/C32H47N19O3.4ClH/c1-16(15-41-46-27(33)34)7-6-8-51(32(54)43-26-13-23(19(4)52)10-24(14-26)20(5)53)31(50-49-30(39)40)42-25-11-21(17(2)44-47-28(35)36)9-22(12-25)18(3)45-48-29(37)38;;;;/h9-16H,6-8H2,1-5H3,(H,42,50)(H,43,54)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49);4*1H
InChIKeyJPXJKZSRGPUMNT-UHFFFAOYSA-N
MW891.70 g/mol
LogP2.78
Rot. Bonds15

About 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride

1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride (PubChem CID 173303595) has the molecular formula C32H51Cl4N19O3 and a molecular weight of 891.70 g/mol. Its IUPAC name is 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride.

Molecular Properties

Compound Name1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride
PubChem CID173303595
Molecular FormulaC32H51Cl4N19O3
Molecular Weight891.70 g/mol
Exact Mass889.32
IUPAC Name1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)NN=CC(C)CCCN(C(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1)C(=NN/C(N)=N/[H])Nc1cc(C(C)=NN/C(N)=N/[H])cc(C(C)=NN/C(N)=N/[H])c1
InChIInChI=1S/C32H47N19O3.4ClH/c1-16(15-41-46-27(33)34)7-6-8-51(32(54)43-26-13-23(19(4)52)10-24(14-26)20(5)53)31(50-49-30(39)40)42-25-11-21(17(2)44-47-28(35)36)9-22(12-25)18(3)45-48-29(37)38;;;;/h9-16H,6-8H2,1-5H3,(H,42,50)(H,43,54)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49);4*1H
InChIKeyJPXJKZSRGPUMNT-UHFFFAOYSA-N
XLogP2.78
TPSA375.55 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.70
LogP ≤ 52.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride?
The IUPAC name of 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride (CID 173303595) is 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride.
What is the SMILES notation for 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride?
The canonical SMILES for 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\N)NN=CC(C)CCCN(C(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1)C(=NN/C(N)=N/[H])Nc1cc(C(C)=NN/C(N)=N/[H])cc(C(C)=NN/C(N)=N/[H])c1.
What is the InChIKey of 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride?
The InChIKey is JPXJKZSRGPUMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N19O3.4ClH/c1-16(15-41-46-27(33)34)7-6-8-51(32(54)43-26-13-23(19(4)52)10-24(14-26)20(5)53)31(50-49-30(39)40)42-25-11-21(17(2)44-47-28(35)36)9-22(12-25)18(3)45-48-29(37)38;;;;/h9-16H,6-8H2,1-5H3,(H,42,50)(H,43,54)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49);4*1H.
What are the key properties of 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride?
1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride has a molecular weight of 891.70 g/mol, XLogP of 2.78, 15 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[3,5-bis(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-N'-carbamimidamidocarbamimidoyl]-1-[5-(carbamimidoylhydrazinylidene)-4-methylpentyl]-3-(3,5-diacetylphenyl)urea;tetrahydrochloride is sourced from PubChem (CID 173303595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).