[1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate

C29H40N6O7 — CID 123647570

About [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate

[1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate (PubChem CID 123647570) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate.

Molecular Properties

• Compound Name: [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate
• PubChem CID: 123647570
• Molecular Formula: C29H40N6O7
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.30
• IUPAC Name: [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate
• SMILES: [H]/N=C(\C(N)=O)N(c1ccc(C(=O)N2CCC(COC(=O)NCCCO)CC2)cc1)C(N)c1cc(C(C)C)c(O)cc1O
• InChI: InChI=1S/C29H40N6O7/c1-17(2)21-14-22(24(38)15-23(21)37)25(30)35(26(31)27(32)39)20-6-4-19(5-7-20)28(40)34-11-8-18(9-12-34)16-42-29(41)33-10-3-13-36/h4-7,14-15,17-18,25,31,36-38H,3,8-13,16,30H2,1-2H3,(H2,32,39)(H,33,41)/b31-26+
• InChIKey: KDYCJQQXFFPCRZ-GKPLWNPISA-N
• XLogP: 2.11
• TPSA: 215.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate?

The IUPAC name of [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate (CID 123647570) is [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate.

What is the SMILES notation for [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate?

The canonical SMILES for [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate is [H]/N=C(\C(N)=O)N(c1ccc(C(=O)N2CCC(COC(=O)NCCCO)CC2)cc1)C(N)c1cc(C(C)C)c(O)cc1O.

What is the InChIKey of [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate?

The InChIKey is KDYCJQQXFFPCRZ-GKPLWNPISA-N. The full InChI is InChI=1S/C29H40N6O7/c1-17(2)21-14-22(24(38)15-23(21)37)25(30)35(26(31)27(32)39)20-6-4-19(5-7-20)28(40)34-11-8-18(9-12-34)16-42-29(41)33-10-3-13-36/h4-7,14-15,17-18,25,31,36-38H,3,8-13,16,30H2,1-2H3,(H2,32,39)(H,33,41)/b31-26+.

What are the key properties of [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate?

[1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate has a molecular weight of 584.67 g/mol, XLogP of 2.11, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 123647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).