3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide

C36H70N18O7 — CID 20810087

About 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide

3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide (PubChem CID 20810087) has the molecular formula C36H70N18O7 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide.

Molecular Properties

• Compound Name: 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide
• PubChem CID: 20810087
• Molecular Formula: C36H70N18O7
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.57
• IUPAC Name: 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide
• SMILES: CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CCC(N)=O)CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CC=O)CCCN=C(N)N
• InChI: InChI=1S/C36H70N18O7/c1-22(56)50-24(7-3-14-47-34(40)41)18-30(59)54-27(10-11-28(37)57)21-32(61)53-26(9-5-16-49-36(44)45)20-31(60)52-25(8-4-15-48-35(42)43)19-29(58)51-23(12-17-55)6-2-13-46-33(38)39/h17,23-27H,2-16,18-21H2,1H3,(H2,37,57)(H,50,56)(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H4,38,39,46)(H4,40,41,47)(H4,42,43,48)(H4,44,45,49)
• InChIKey: SHKPNOSPUNBGGP-UHFFFAOYSA-N
• XLogP: -4.94
• TPSA: 463.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide?

The IUPAC name of 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide (CID 20810087) is 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide.

What is the SMILES notation for 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide?

The canonical SMILES for 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide is CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CCC(N)=O)CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CC=O)CCCN=C(N)N.

What is the InChIKey of 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide?

The InChIKey is SHKPNOSPUNBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N18O7/c1-22(56)50-24(7-3-14-47-34(40)41)18-30(59)54-27(10-11-28(37)57)21-32(61)53-26(9-5-16-49-36(44)45)20-31(60)52-25(8-4-15-48-35(42)43)19-29(58)51-23(12-17-55)6-2-13-46-33(38)39/h17,23-27H,2-16,18-21H2,1H3,(H2,37,57)(H,50,56)(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H4,38,39,46)(H4,40,41,47)(H4,42,43,48)(H4,44,45,49).

What are the key properties of 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide?

3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide has a molecular weight of 867.07 g/mol, XLogP of -4.94, 34 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide is sourced from PubChem (CID 20810087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).