3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide

C30H35N3O5 — CID 87356233

IUPAC3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)c1
InChIInChI=1S/C30H35N3O5/c1-33(2)29(36)23-11-10-14-26(21-23)30(37,24-12-6-5-7-13-24)25-18-16-22(17-19-25)28(35)31-20-9-4-3-8-15-27(34)32-38/h5-7,10-14,16-19,21,37-38H,3-4,8-9,15,20H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPCSONGOQRPCZOC-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.86
Rot. Bonds12

About 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide

3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide (PubChem CID 87356233) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide
PubChem CID87356233
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)c1
InChIInChI=1S/C30H35N3O5/c1-33(2)29(36)23-11-10-14-26(21-23)30(37,24-12-6-5-7-13-24)25-18-16-22(17-19-25)28(35)31-20-9-4-3-8-15-27(34)32-38/h5-7,10-14,16-19,21,37-38H,3-4,8-9,15,20H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPCSONGOQRPCZOC-UHFFFAOYSA-N
XLogP3.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide (CID 87356233) is 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)c1.
What is the InChIKey of 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide?
The InChIKey is PCSONGOQRPCZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-33(2)29(36)23-11-10-14-26(21-23)30(37,24-12-6-5-7-13-24)25-18-16-22(17-19-25)28(35)31-20-9-4-3-8-15-27(34)32-38/h5-7,10-14,16-19,21,37-38H,3-4,8-9,15,20H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide?
3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide has a molecular weight of 517.63 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]phenyl]-phenylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 87356233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).