6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide

C24H48N10O4 — CID 20810110

About 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide

6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide (PubChem CID 20810110) has the molecular formula C24H48N10O4 and a molecular weight of 540.71 g/mol. Its IUPAC name is 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide
• PubChem CID: 20810110
• Molecular Formula: C24H48N10O4
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.39
• IUPAC Name: 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide
• SMILES: CNCCC(=O)NC(CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CC=O)CCCN=C(N)N)C(C)C
• InChI: InChI=1S/C24H48N10O4/c1-16(2)19(34-20(36)8-12-29-3)15-22(38)33-18(7-5-11-31-24(27)28)14-21(37)32-17(9-13-35)6-4-10-30-23(25)26/h13,16-19,29H,4-12,14-15H2,1-3H3,(H,32,37)(H,33,38)(H,34,36)(H4,25,26,30)(H4,27,28,31)
• InChIKey: OVQQWDHMQJTJKO-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 245.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide?

The IUPAC name of 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide (CID 20810110) is 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide.

What is the SMILES notation for 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide?

The canonical SMILES for 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide is CNCCC(=O)NC(CC(=O)NC(CCCN=C(N)N)CC(=O)NC(CC=O)CCCN=C(N)N)C(C)C.

What is the InChIKey of 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide?

The InChIKey is OVQQWDHMQJTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N10O4/c1-16(2)19(34-20(36)8-12-29-3)15-22(38)33-18(7-5-11-31-24(27)28)14-21(37)32-17(9-13-35)6-4-10-30-23(25)26/h13,16-19,29H,4-12,14-15H2,1-3H3,(H,32,37)(H,33,38)(H,34,36)(H4,25,26,30)(H4,27,28,31).

What are the key properties of 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide?

6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide has a molecular weight of 540.71 g/mol, XLogP of -1.82, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide is sourced from PubChem (CID 20810110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).