methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate

C18H22ClN9O4 — CID 57080169

IUPACmethyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCNC(=O)c2nc(Cl)c(N)nc2N)C(N)=NC(N)=O)cc1
InChIInChI=1S/C18H22ClN9O4/c1-32-16(30)10-4-2-9(3-5-10)8-28(17(22)27-18(23)31)7-6-24-15(29)11-13(20)26-14(21)12(19)25-11/h2-5H,6-8H2,1H3,(H,24,29)(H4,20,21,26)(H4,22,23,27,31)
InChIKeyVQOANAJJFJYJBN-UHFFFAOYSA-N
MW463.89 g/mol
LogP-0.29
Rot. Bonds7

About methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate

methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate (PubChem CID 57080169) has the molecular formula C18H22ClN9O4 and a molecular weight of 463.89 g/mol. Its IUPAC name is methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate
PubChem CID57080169
Molecular FormulaC18H22ClN9O4
Molecular Weight463.89 g/mol
Exact Mass463.15
IUPAC Namemethyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCNC(=O)c2nc(Cl)c(N)nc2N)C(N)=NC(N)=O)cc1
InChIInChI=1S/C18H22ClN9O4/c1-32-16(30)10-4-2-9(3-5-10)8-28(17(22)27-18(23)31)7-6-24-15(29)11-13(20)26-14(21)12(19)25-11/h2-5H,6-8H2,1H3,(H,24,29)(H4,20,21,26)(H4,22,23,27,31)
InChIKeyVQOANAJJFJYJBN-UHFFFAOYSA-N
XLogP-0.29
TPSA217.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate (CID 57080169) is methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(CCNC(=O)c2nc(Cl)c(N)nc2N)C(N)=NC(N)=O)cc1.
What is the InChIKey of methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate?
The InChIKey is VQOANAJJFJYJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN9O4/c1-32-16(30)10-4-2-9(3-5-10)8-28(17(22)27-18(23)31)7-6-24-15(29)11-13(20)26-14(21)12(19)25-11/h2-5H,6-8H2,1H3,(H,24,29)(H4,20,21,26)(H4,22,23,27,31).
What are the key properties of methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate?
methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate has a molecular weight of 463.89 g/mol, XLogP of -0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 57080169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).