6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C22H43N9O6S — CID 22701220

About 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 22701220) has the molecular formula C22H43N9O6S and a molecular weight of 561.71 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 22701220
• Molecular Formula: C22H43N9O6S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.31
• IUPAC Name: 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H43N9O6S/c1-38-12-9-15(20(35)31-16(21(36)37)5-2-3-10-23)30-19(34)14(6-4-11-28-22(26)27)29-18(33)13(24)7-8-17(25)32/h13-16H,2-12,23-24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28)
• InChIKey: FICLNZFWEHDYFX-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 284.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 22701220) is 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is FICLNZFWEHDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N9O6S/c1-38-12-9-15(20(35)31-16(21(36)37)5-2-3-10-23)30-19(34)14(6-4-11-28-22(26)27)29-18(33)13(24)7-8-17(25)32/h13-16H,2-12,23-24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28).

What are the key properties of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 561.71 g/mol, XLogP of -2.95, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).