3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide

C68H124N16O14 — CID 160601111

About 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide

3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide (PubChem CID 160601111) has the molecular formula C68H124N16O14 and a molecular weight of 1389.84 g/mol. Its IUPAC name is 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide
• PubChem CID: 160601111
• Molecular Formula: C68H124N16O14
• Molecular Weight: 1389.84 g/mol
• Exact Mass: 1388.95
• IUPAC Name: 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide
• SMILES: CC(C)C(C(=O)NCCCOCCOCCOCCCNC(=O)c1nc(N)c(C(=O)NCCCOCCOCCOCCCNC(=O)C(C(C)C)C(C)C)nc1N)C(C)C.CC(C)C(C(=O)NCCNC(=O)c1nc(N)c(C(=O)NCCNC(=O)C(C(C)C)C(C)C)nc1N)C(C)C
• InChI: InChI=1S/C42H78N8O10.C26H46N8O4/c1-29(2)33(30(3)4)39(51)45-13-9-17-55-21-25-59-27-23-57-19-11-15-47-41(53)35-37(43)50-36(38(44)49-35)42(54)48-16-12-20-58-24-28-60-26-22-56-18-10-14-46-40(52)34(31(5)6)32(7)8;1-13(2)17(14(3)4)23(35)29-9-11-31-25(37)19-21(27)34-20(22(28)33-19)26(38)32-12-10-30-24(36)18(15(5)6)16(7)8/h29-34H,9-28H2,1-8H3,(H2,44,49)(H2,43,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);13-18H,9-12H2,1-8H3,(H2,28,33)(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38)
• InChIKey: REHCXJQVTYJAJC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 443.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide?

The IUPAC name of 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide (CID 160601111) is 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide?

The canonical SMILES for 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide is CC(C)C(C(=O)NCCCOCCOCCOCCCNC(=O)c1nc(N)c(C(=O)NCCCOCCOCCOCCCNC(=O)C(C(C)C)C(C)C)nc1N)C(C)C.CC(C)C(C(=O)NCCNC(=O)c1nc(N)c(C(=O)NCCNC(=O)C(C(C)C)C(C)C)nc1N)C(C)C.

What is the InChIKey of 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide?

The InChIKey is REHCXJQVTYJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N8O10.C26H46N8O4/c1-29(2)33(30(3)4)39(51)45-13-9-17-55-21-25-59-27-23-57-19-11-15-47-41(53)35-37(43)50-36(38(44)49-35)42(54)48-16-12-20-58-24-28-60-26-22-56-18-10-14-46-40(52)34(31(5)6)32(7)8;1-13(2)17(14(3)4)23(35)29-9-11-31-25(37)19-21(27)34-20(22(28)33-19)26(38)32-12-10-30-24(36)18(15(5)6)16(7)8/h29-34H,9-28H2,1-8H3,(H2,44,49)(H2,43,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);13-18H,9-12H2,1-8H3,(H2,28,33)(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38).

What are the key properties of 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide?

3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide has a molecular weight of 1389.84 g/mol, XLogP of 4.04, 50 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 160601111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).