2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

C22H43N9O4 — CID 155258976

About 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (PubChem CID 155258976) has the molecular formula C22H43N9O4 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
• PubChem CID: 155258976
• Molecular Formula: C22H43N9O4
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.34
• IUPAC Name: 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
• SMILES: CC1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O
• InChI: InChI=1S/C22H43N9O4/c1-14-6-5-13-31(14)21(35)17(8-4-12-28-22(26)27)30-20(34)16(7-2-3-11-23)29-19(33)15(24)9-10-18(25)32/h14-17H,2-13,23-24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H4,26,27,28)
• InChIKey: FTOMGCXRGPMUJN-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 238.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The IUPAC name of 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (CID 155258976) is 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.

What is the SMILES notation for 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The canonical SMILES for 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is CC1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O.

What is the InChIKey of 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The InChIKey is FTOMGCXRGPMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N9O4/c1-14-6-5-13-31(14)21(35)17(8-4-12-28-22(26)27)30-20(34)16(7-2-3-11-23)29-19(33)15(24)9-10-18(25)32/h14-17H,2-13,23-24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H4,26,27,28).

What are the key properties of 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide has a molecular weight of 497.65 g/mol, XLogP of -2.26, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 155258976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).