2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C20H31N7O7 — CID 18485455

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

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18485455) has the molecular formula C20H31N7O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18485455
• Molecular Formula: C20H31N7O7
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H31N7O7/c21-9-16(30)25-13(2-1-7-24-20(22)23)17(31)27-15(10-28)18(32)26-14(19(33)34)8-11-3-5-12(29)6-4-11/h3-6,13-15,28-29H,1-2,7-10,21H2,(H,25,30)(H,26,32)(H,27,31)(H,33,34)(H4,22,23,24)
• InChIKey: ZQPDPBHVIPCYSZ-UHFFFAOYSA-N
• XLogP: -3.52
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-3.52
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-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18485455) is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is ZQPDPBHVIPCYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O7/c21-9-16(30)25-13(2-1-7-24-20(22)23)17(31)27-15(10-28)18(32)26-14(19(33)34)8-11-3-5-12(29)6-4-11/h3-6,13-15,28-29H,1-2,7-10,21H2,(H,25,30)(H,26,32)(H,27,31)(H,33,34)(H4,22,23,24).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 481.51 g/mol, XLogP of -3.52, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18485455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).