2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H37N7O8 — CID 19951466

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19951466) has the molecular formula C28H37N7O8 and a molecular weight of 599.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19951466
• Molecular Formula: C28H37N7O8
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C28H37N7O8/c29-19(13-17-8-10-18(36)11-9-17)24(39)34-22(15-23(37)38)26(41)35-21(14-16-5-2-1-3-6-16)25(40)33-20(27(42)43)7-4-12-32-28(30)31/h1-3,5-6,8-11,19-22,36H,4,7,12-15,29H2,(H,33,40)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,30,31,32)
• InChIKey: UKUATXAZCBUICZ-UHFFFAOYSA-N
• XLogP: -1.43
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	9
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-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19951466) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is UKUATXAZCBUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O8/c29-19(13-17-8-10-18(36)11-9-17)24(39)34-22(15-23(37)38)26(41)35-21(14-16-5-2-1-3-6-16)25(40)33-20(27(42)43)7-4-12-32-28(30)31/h1-3,5-6,8-11,19-22,36H,4,7,12-15,29H2,(H,33,40)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,30,31,32).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 599.65 g/mol, XLogP of -1.43, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19951466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).