3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C153H213Cl6N39O24 — CID 157465045

About 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 157465045) has the molecular formula C153H213Cl6N39O24 and a molecular weight of 3195.35 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 157465045
• Molecular Formula: C153H213Cl6N39O24
• Molecular Weight: 3195.35 g/mol
• Exact Mass: 3190.48
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: [H]/N=C(/CCCCCc1ccc(OCCCC(=O)CCCCCNC(=O)NCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCNC(=O)NCCCCCC(=O)CCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N
• InChI: InChI=1S/C55H79Cl2N13O10.C51H71Cl2N13O8.C47H63Cl2N13O6/c1-38-48(56)67-46(50(59)66-38)45(72)37-41(58)13-5-2-4-11-39-16-20-43(21-17-39)79-35-33-77-31-29-75-27-10-15-42(71)14-6-3-8-25-64-55(74)65-26-28-76-30-32-78-34-36-80-44-22-18-40(19-23-44)12-7-9-24-63-54(62)70-53(73)47-51(60)69-52(61)49(57)68-47;1-34-44(52)63-42(46(55)62-34)41(68)33-37(54)13-5-2-4-11-35-16-20-40(21-17-35)74-32-30-72-28-26-61-51(70)60-25-8-3-6-14-38(67)15-10-27-71-29-31-73-39-22-18-36(19-23-39)12-7-9-24-59-50(58)66-49(69)43-47(56)65-48(57)45(53)64-43;1-30-40(48)59-38(42(51)58-30)37(64)29-33(50)13-5-2-4-11-31-16-20-35(21-17-31)67-27-10-15-34(63)14-6-3-8-25-56-47(66)57-26-28-68-36-22-18-32(19-23-36)12-7-9-24-55-46(54)62-45(65)39-43(52)61-44(53)41(49)60-39/h16-23,58H,2-15,24-37H2,1H3,(H2,59,66)(H4,60,61,69)(H2,64,65,74)(H3,62,63,70,73);16-23,54H,2-15,24-33H2,1H3,(H2,55,62)(H4,56,57,65)(H2,60,61,70)(H3,58,59,66,69);16-23,50H,2-15,24-29H2,1H3,(H2,51,58)(H4,52,53,61)(H2,56,57,66)(H3,54,55,62,65)/b58-41-;54-37-;50-33-
• InChIKey: BUJIAUAVADPXEY-JSZVUNBHSA-N
• XLogP: 20.37
• TPSA: 999.42 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 51
• Rotatable Bonds: 108
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3195.35
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	51

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 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 157465045) is 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is [H]/N=C(/CCCCCc1ccc(OCCCC(=O)CCCCCNC(=O)NCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCNC(=O)NCCCCCC(=O)CCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is BUJIAUAVADPXEY-JSZVUNBHSA-N. The full InChI is InChI=1S/C55H79Cl2N13O10.C51H71Cl2N13O8.C47H63Cl2N13O6/c1-38-48(56)67-46(50(59)66-38)45(72)37-41(58)13-5-2-4-11-39-16-20-43(21-17-39)79-35-33-77-31-29-75-27-10-15-42(71)14-6-3-8-25-64-55(74)65-26-28-76-30-32-78-34-36-80-44-22-18-40(19-23-44)12-7-9-24-63-54(62)70-53(73)47-51(60)69-52(61)49(57)68-47;1-34-44(52)63-42(46(55)62-34)41(68)33-37(54)13-5-2-4-11-35-16-20-40(21-17-35)74-32-30-72-28-26-61-51(70)60-25-8-3-6-14-38(67)15-10-27-71-29-31-73-39-22-18-36(19-23-39)12-7-9-24-59-50(58)66-49(69)43-47(56)65-48(57)45(53)64-43;1-30-40(48)59-38(42(51)58-30)37(64)29-33(50)13-5-2-4-11-31-16-20-35(21-17-31)67-27-10-15-34(63)14-6-3-8-25-56-47(66)57-26-28-68-36-22-18-32(19-23-36)12-7-9-24-55-46(54)62-45(65)39-43(52)61-44(53)41(49)60-39/h16-23,58H,2-15,24-37H2,1H3,(H2,59,66)(H4,60,61,69)(H2,64,65,74)(H3,62,63,70,73);16-23,54H,2-15,24-33H2,1H3,(H2,55,62)(H4,56,57,65)(H2,60,61,70)(H3,58,59,66,69);16-23,50H,2-15,24-29H2,1H3,(H2,51,58)(H4,52,53,61)(H2,56,57,66)(H3,54,55,62,65)/b58-41-;54-37-;50-33-.

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 3195.35 g/mol, XLogP of 20.37, 108 rotatable bonds, 24 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[9-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[[9-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-6-oxononyl]carbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 157465045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).