2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C22H43N7O5S2 — CID 18310832

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18310832) has the molecular formula C22H43N7O5S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18310832
• Molecular Formula: C22H43N7O5S2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCSC)C(=O)NC(CCSC)C(=O)O
• InChI: InChI=1S/C22H43N7O5S2/c1-5-13(2)17(20(32)28-16(21(33)34)9-12-36-4)29-19(31)15(7-6-10-26-22(24)25)27-18(30)14(23)8-11-35-3/h13-17H,5-12,23H2,1-4H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)(H4,24,25,26)
• InChIKey: WWONNSBAFXHJSG-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18310832) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCSC)C(=O)NC(CCSC)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WWONNSBAFXHJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O5S2/c1-5-13(2)17(20(32)28-16(21(33)34)9-12-36-4)29-19(31)15(7-6-10-26-22(24)25)27-18(30)14(23)8-11-35-3/h13-17H,5-12,23H2,1-4H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)(H4,24,25,26).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 549.76 g/mol, XLogP of -0.54, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18310832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).