2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C29H41N7O6S — CID 18246047

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18246047) has the molecular formula C29H41N7O6S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18246047
• Molecular Formula: C29H41N7O6S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.28
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C29H41N7O6S/c1-43-15-13-22(28(41)42)34-26(39)24(17-19-9-11-20(37)12-10-19)36-27(40)23(16-18-6-3-2-4-7-18)35-25(38)21(30)8-5-14-33-29(31)32/h2-4,6-7,9-12,21-24,37H,5,8,13-17,30H2,1H3,(H,34,39)(H,35,38)(H,36,40)(H,41,42)(H4,31,32,33)
• InChIKey: BMKDCKUZHLRPED-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	-0.15
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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18246047) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

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

The InChIKey is BMKDCKUZHLRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O6S/c1-43-15-13-22(28(41)42)34-26(39)24(17-19-9-11-20(37)12-10-19)36-27(40)23(16-18-6-3-2-4-7-18)35-25(38)21(30)8-5-14-33-29(31)32/h2-4,6-7,9-12,21-24,37H,5,8,13-17,30H2,1H3,(H,34,39)(H,35,38)(H,36,40)(H,41,42)(H4,31,32,33).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 615.76 g/mol, XLogP of -0.15, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18246047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).