2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C26H44N10O5S — CID 174496325

About 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 174496325) has the molecular formula C26H44N10O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 174496325
• Molecular Formula: C26H44N10O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.32
• IUPAC Name: 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N(c1ccccc1)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H44N10O5S/c1-16(21(37)35-20(24(40)41)11-7-14-33-26(30)31)36(17-8-4-3-5-9-17)23(39)19(10-6-13-32-25(28)29)34-22(38)18(27)12-15-42-2/h3-5,8-9,16,18-20H,6-7,10-15,27H2,1-2H3,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33)
• InChIKey: WWCWILVCYYEXEX-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 270.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	-1.35
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-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 174496325) is 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N(c1ccccc1)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WWCWILVCYYEXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N10O5S/c1-16(21(37)35-20(24(40)41)11-7-14-33-26(30)31)36(17-8-4-3-5-9-17)23(39)19(10-6-13-32-25(28)29)34-22(38)18(27)12-15-42-2/h3-5,8-9,16,18-20H,6-7,10-15,27H2,1-2H3,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33).

What are the key properties of 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 608.77 g/mol, XLogP of -1.35, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 174496325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).