2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H35N7O6S — CID 18313075

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18313075) has the molecular formula C22H35N7O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18313075
• Molecular Formula: C22H35N7O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CSCCC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H35N7O6S/c1-36-10-8-15(23)19(32)27-12-18(31)28-16(3-2-9-26-22(24)25)20(33)29-17(21(34)35)11-13-4-6-14(30)7-5-13/h4-7,15-17,30H,2-3,8-12,23H2,1H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)(H4,24,25,26)
• InChIKey: PSPUFCFCMQIMMQ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	-1.76
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-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18313075) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCCC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is PSPUFCFCMQIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O6S/c1-36-10-8-15(23)19(32)27-12-18(31)28-16(3-2-9-26-22(24)25)20(33)29-17(21(34)35)11-13-4-6-14(30)7-5-13/h4-7,15-17,30H,2-3,8-12,23H2,1H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)(H4,24,25,26).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 525.63 g/mol, XLogP of -1.76, 16 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-4-methylsulfanylbutanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).