2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide

C29H41N5O12 — CID 52953091

About 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide

2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 52953091) has the molecular formula C29H41N5O12 and a molecular weight of 651.67 g/mol. Its IUPAC name is 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 52953091
• Molecular Formula: C29H41N5O12
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.28
• IUPAC Name: 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: C/C(CC1CC(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O1)=N\C(CCC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O
• InChI: InChI=1S/C29H41N5O12/c1-11-7-16(36)22(27-25(42)24(41)23(40)18(10-35)46-27)26-21(11)17(37)9-13(45-26)8-12(2)33-15(4-6-20(31)39)29(44)34-14(28(32)43)3-5-19(30)38/h7,13-15,18,23-25,27,35-36,40-42H,3-6,8-10H2,1-2H3,(H2,30,38)(H2,31,39)(H2,32,43)(H,34,44)/b33-12+
• InChIKey: PCLNSIHIROGYQP-RVDKCFQWSA-N
• XLogP: -2.73
• TPSA: 307.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide (CID 52953091) is 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide is C/C(CC1CC(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O1)=N\C(CCC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O.

What is the InChIKey of 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is PCLNSIHIROGYQP-RVDKCFQWSA-N. The full InChI is InChI=1S/C29H41N5O12/c1-11-7-16(36)22(27-25(42)24(41)23(40)18(10-35)46-27)26-21(11)17(37)9-13(45-26)8-12(2)33-15(4-6-20(31)39)29(44)34-14(28(32)43)3-5-19(30)38/h7,13-15,18,23-25,27,35-36,40-42H,3-6,8-10H2,1-2H3,(H2,30,38)(H2,31,39)(H2,32,43)(H,34,44)/b33-12+.

What are the key properties of 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide?

2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 651.67 g/mol, XLogP of -2.73, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 52953091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).