2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C21H40N8O6S — CID 22701228

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 22701228) has the molecular formula C21H40N8O6S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22701228
• Molecular Formula: C21H40N8O6S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C21H40N8O6S/c1-11(2)16(20(34)35)29-19(33)14(8-10-36-3)28-18(32)13(5-4-9-26-21(24)25)27-17(31)12(22)6-7-15(23)30/h11-14,16H,4-10,22H2,1-3H3,(H2,23,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)(H4,24,25,26)
• InChIKey: QFGCHLPOFBDFCN-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	8
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 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 22701228) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is QFGCHLPOFBDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O6S/c1-11(2)16(20(34)35)29-19(33)14(8-10-36-3)28-18(32)13(5-4-9-26-21(24)25)27-17(31)12(22)6-7-15(23)30/h11-14,16H,4-10,22H2,1-3H3,(H2,23,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)(H4,24,25,26).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 532.67 g/mol, XLogP of -2.42, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22701228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).