3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C35H46Cl2N16O2 — CID 59468345

IUPAC3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCN(CCCN(CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1)Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H46Cl2N16O2/c36-26-30(40)48-28(38)24(46-26)32(54)50-34(42)44-14-7-16-52(20-22-10-3-1-4-11-22)18-9-19-53(21-23-12-5-2-6-13-23)17-8-15-45-35(43)51-33(55)25-29(39)49-31(41)27(37)47-25/h1-6,10-13H,7-9,14-21H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,54)(H3,43,45,51,55)
InChIKeyJGNVFTKKVYLFQN-UHFFFAOYSA-N
MW793.77 g/mol
LogP1.87
Rot. Bonds18

About 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59468345) has the molecular formula C35H46Cl2N16O2 and a molecular weight of 793.77 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59468345
Molecular FormulaC35H46Cl2N16O2
Molecular Weight793.77 g/mol
Exact Mass792.34
IUPAC Name3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCN(CCCN(CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1)Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H46Cl2N16O2/c36-26-30(40)48-28(38)24(46-26)32(54)50-34(42)44-14-7-16-52(20-22-10-3-1-4-11-22)18-9-19-53(21-23-12-5-2-6-13-23)17-8-15-45-35(43)51-33(55)25-29(39)49-31(41)27(37)47-25/h1-6,10-13H,7-9,14-21H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,54)(H3,43,45,51,55)
InChIKeyJGNVFTKKVYLFQN-UHFFFAOYSA-N
XLogP1.87
TPSA297.08 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.77
LogP ≤ 51.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59468345) is 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCN(CCCN(CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1)Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JGNVFTKKVYLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl2N16O2/c36-26-30(40)48-28(38)24(46-26)32(54)50-34(42)44-14-7-16-52(20-22-10-3-1-4-11-22)18-9-19-53(21-23-12-5-2-6-13-23)17-8-15-45-35(43)51-33(55)25-29(39)49-31(41)27(37)47-25/h1-6,10-13H,7-9,14-21H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,54)(H3,43,45,51,55).
What are the key properties of 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 793.77 g/mol, XLogP of 1.87, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[3-[3-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl-benzylamino]propyl-benzylamino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59468345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).