N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide

C21H42N10O5 — CID 59435279

About N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide

N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide (PubChem CID 59435279) has the molecular formula C21H42N10O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide.

Molecular Properties

• Compound Name: N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide
• PubChem CID: 59435279
• Molecular Formula: C21H42N10O5
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.33
• IUPAC Name: N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide
• SMILES: CNC(=O)C(CCC(=O)NC(=O)NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC)NC
• InChI: InChI=1S/C21H42N10O5/c1-25-14(18(34)26-2)9-10-16(32)31-21(36)29-11-5-4-8-15(19(35)27-3)30-17(33)13(22)7-6-12-28-20(23)24/h13-15,25H,4-12,22H2,1-3H3,(H,26,34)(H,27,35)(H,30,33)(H4,23,24,28)(H2,29,31,32,36)
• InChIKey: LLGMELKRXZKEKM-UHFFFAOYSA-N
• XLogP: -3.29
• TPSA: 247.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide?

The IUPAC name of N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide (CID 59435279) is N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide.

What is the SMILES notation for N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide?

The canonical SMILES for N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide is CNC(=O)C(CCC(=O)NC(=O)NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC)NC.

What is the InChIKey of N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide?

The InChIKey is LLGMELKRXZKEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N10O5/c1-25-14(18(34)26-2)9-10-16(32)31-21(36)29-11-5-4-8-15(19(35)27-3)30-17(33)13(22)7-6-12-28-20(23)24/h13-15,25H,4-12,22H2,1-3H3,(H,26,34)(H,27,35)(H,30,33)(H4,23,24,28)(H2,29,31,32,36).

What are the key properties of N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide?

N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide has a molecular weight of 514.63 g/mol, XLogP of -3.29, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide is sourced from PubChem (CID 59435279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).