N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide

C38H50N4O4 — CID 167053482

IUPACN-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide
SMILESCC(NCc1ccc(C(=O)NO)cc1)C12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(NCc1ccc(C(=O)NO)cc1)C5)(C3)C2
InChIInChI=1S/C38H50N4O4/c1-23(39-20-24-2-6-30(7-3-24)34(43)41-45)36-14-28-11-29(15-36)17-37(16-28,22-36)33-32-12-26-10-27(13-32)19-38(33,18-26)40-21-25-4-8-31(9-5-25)35(44)42-46/h2-9,23,26-29,32-33,39-40,45-46H,10-22H2,1H3,(H,41,43)(H,42,44)
InChIKeyKTNIDCQQBAMKCT-UHFFFAOYSA-N
MW626.84 g/mol
LogP5.97
Rot. Bonds10

About N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide

N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide (PubChem CID 167053482) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide
PubChem CID167053482
Molecular FormulaC38H50N4O4
Molecular Weight626.84 g/mol
Exact Mass626.38
IUPAC NameN-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide
SMILESCC(NCc1ccc(C(=O)NO)cc1)C12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(NCc1ccc(C(=O)NO)cc1)C5)(C3)C2
InChIInChI=1S/C38H50N4O4/c1-23(39-20-24-2-6-30(7-3-24)34(43)41-45)36-14-28-11-29(15-36)17-37(16-28,22-36)33-32-12-26-10-27(13-32)19-38(33,18-26)40-21-25-4-8-31(9-5-25)35(44)42-46/h2-9,23,26-29,32-33,39-40,45-46H,10-22H2,1H3,(H,41,43)(H,42,44)
InChIKeyKTNIDCQQBAMKCT-UHFFFAOYSA-N
XLogP5.97
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide (CID 167053482) is N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide is CC(NCc1ccc(C(=O)NO)cc1)C12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(NCc1ccc(C(=O)NO)cc1)C5)(C3)C2.
What is the InChIKey of N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide?
The InChIKey is KTNIDCQQBAMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-23(39-20-24-2-6-30(7-3-24)34(43)41-45)36-14-28-11-29(15-36)17-37(16-28,22-36)33-32-12-26-10-27(13-32)19-38(33,18-26)40-21-25-4-8-31(9-5-25)35(44)42-46/h2-9,23,26-29,32-33,39-40,45-46H,10-22H2,1H3,(H,41,43)(H,42,44).
What are the key properties of N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide?
N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide has a molecular weight of 626.84 g/mol, XLogP of 5.97, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[1-[3-[1-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-adamantyl]-1-adamantyl]ethylamino]methyl]benzamide is sourced from PubChem (CID 167053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).