5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C83H108Cl3N25O10 — CID 159023032

About 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 159023032) has the molecular formula C83H108Cl3N25O10 and a molecular weight of 1722.30 g/mol. Its IUPAC name is 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 159023032
• Molecular Formula: C83H108Cl3N25O10
• Molecular Weight: 1722.30 g/mol
• Exact Mass: 1719.78
• IUPAC Name: 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N=C(CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NC(=O)OC(C)(C)C.NCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12.[H]/N=C(\N)CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2cnc(N)c(Cl)n2)c2ccccc12
• InChI: InChI=1S/C35H48ClN9O6.C25H31ClN8O2.C23H29ClN8O2/c1-34(2,3)50-32(47)41-25(42-33(48)51-35(4,5)6)16-10-12-20-49-24-18-17-21(22-14-7-8-15-23(22)24)13-9-11-19-40-31(39)45-30(46)26-28(37)44-29(38)27(36)43-26;26-22-23(29)32-15-19(33-22)24(35)34-25(30)31-13-5-3-7-16-11-12-20(18-9-2-1-8-17(16)18)36-14-6-4-10-21(27)28;24-19-21(27)31-20(26)18(30-19)22(33)32-23(28)29-12-4-3-6-14-9-10-17(34-13-5-11-25)16-8-2-1-7-15(14)16/h7-8,14-15,17-18H,9-13,16,19-20H2,1-6H3,(H4,37,38,44)(H3,39,40,45,46)(H,41,42,47,48);1-2,8-9,11-12,15H,3-7,10,13-14H2,(H3,27,28)(H2,29,32)(H3,30,31,34,35);1-2,7-10H,3-6,11-13,25H2,(H4,26,27,31)(H3,28,29,32,33)
• InChIKey: JTXZKHFJZMCNMF-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 590.45 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.30
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 159023032) is 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CC(C)(C)OC(=O)N=C(CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NC(=O)OC(C)(C)C.NCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12.[H]/N=C(\N)CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2cnc(N)c(Cl)n2)c2ccccc12.

What is the InChIKey of 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is JTXZKHFJZMCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN9O6.C25H31ClN8O2.C23H29ClN8O2/c1-34(2,3)50-32(47)41-25(42-33(48)51-35(4,5)6)16-10-12-20-49-24-18-17-21(22-14-7-8-15-23(22)24)13-9-11-19-40-31(39)45-30(46)26-28(37)44-29(38)27(36)43-26;26-22-23(29)32-15-19(33-22)24(35)34-25(30)31-13-5-3-7-16-11-12-20(18-9-2-1-8-17(16)18)36-14-6-4-10-21(27)28;24-19-21(27)31-20(26)18(30-19)22(33)32-23(28)29-12-4-3-6-14-9-10-17(34-13-5-11-25)16-8-2-1-7-15(14)16/h7-8,14-15,17-18H,9-13,16,19-20H2,1-6H3,(H4,37,38,44)(H3,39,40,45,46)(H,41,42,47,48);1-2,8-9,11-12,15H,3-7,10,13-14H2,(H3,27,28)(H2,29,32)(H3,30,31,34,35);1-2,7-10H,3-6,11-13,25H2,(H4,26,27,31)(H3,28,29,32,33).

What are the key properties of 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1722.30 g/mol, XLogP of 11.58, 34 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[N'-[4-[4-(5-amino-5-iminopentoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;tert-butyl N-[C-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-1-yl]oxybutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3,5-diamino-N-[N'-[4-[4-(3-aminopropoxy)naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 159023032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).