3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

C25H31N5O12 — CID 20745252

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (PubChem CID 20745252) has the molecular formula C25H31N5O12 and a molecular weight of 593.55 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
• PubChem CID: 20745252
• Molecular Formula: C25H31N5O12
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.20
• IUPAC Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2O)c1
• InChI: InChI=1S/C25H31N5O12/c26-25(27)29-11-3-1-2-10(4-11)23(40)28-8-18(34)30-13(6-19(35)36)12-5-16(15(33)7-14(12)32)41-24-22(39)21(38)20(37)17(9-31)42-24/h1-5,7,13,17,20-22,24,31-33,37-39H,6,8-9H2,(H,28,40)(H,30,34)(H,35,36)(H4,26,27,29)
• InChIKey: FAKGVELDKBXBIK-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 299.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (CID 20745252) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2O)c1.

What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The InChIKey is FAKGVELDKBXBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O12/c26-25(27)29-11-3-1-2-10(4-11)23(40)28-8-18(34)30-13(6-19(35)36)12-5-16(15(33)7-14(12)32)41-24-22(39)21(38)20(37)17(9-31)42-24/h1-5,7,13,17,20-22,24,31-33,37-39H,6,8-9H2,(H,28,40)(H,30,34)(H,35,36)(H4,26,27,29).

What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 593.55 g/mol, XLogP of -2.76, 11 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 20745252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).