2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C24H35N9O6S — CID 19953208

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19953208) has the molecular formula C24H35N9O6S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19953208
• Molecular Formula: C24H35N9O6S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C24H35N9O6S/c25-16(8-13-3-5-15(34)6-4-13)20(35)32-18(9-14-10-28-12-30-14)22(37)31-17(2-1-7-29-24(26)27)21(36)33-19(11-40)23(38)39/h3-6,10,12,16-19,34,40H,1-2,7-9,11,25H2,(H,28,30)(H,31,37)(H,32,35)(H,33,36)(H,38,39)(H4,26,27,29)
• InChIKey: JNGKNVDXCPQRTJ-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 263.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 19953208) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is JNGKNVDXCPQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O6S/c25-16(8-13-3-5-15(34)6-4-13)20(35)32-18(9-14-10-28-12-30-14)22(37)31-17(2-1-7-29-24(26)27)21(36)33-19(11-40)23(38)39/h3-6,10,12,16-19,34,40H,1-2,7-9,11,25H2,(H,28,30)(H,31,37)(H,32,35)(H,33,36)(H,38,39)(H4,26,27,29).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 577.67 g/mol, XLogP of -2.25, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19953208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).