(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide

C21H29F3N4O6S — CID 18346606

IUPAC(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN(C)C1=O
InChIInChI=1S/C21H29F3N4O6S/c1-3-4-5-15(12-27(32)14-29)19(30)25-18-13-28(11-10-26(2)20(18)31)35(33,34)17-8-6-16(7-9-17)21(22,23)24/h6-9,14-15,18,32H,3-5,10-13H2,1-2H3,(H,25,30)/t15-,18+/m1/s1
InChIKeyFZBWOKTXCWGUEN-QAPCUYQASA-N
MW522.55 g/mol
LogP1.31
Rot. Bonds10

About (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide

(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide (PubChem CID 18346606) has the molecular formula C21H29F3N4O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide
PubChem CID18346606
Molecular FormulaC21H29F3N4O6S
Molecular Weight522.55 g/mol
Exact Mass522.18
IUPAC Name(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN(C)C1=O
InChIInChI=1S/C21H29F3N4O6S/c1-3-4-5-15(12-27(32)14-29)19(30)25-18-13-28(11-10-26(2)20(18)31)35(33,34)17-8-6-16(7-9-17)21(22,23)24/h6-9,14-15,18,32H,3-5,10-13H2,1-2H3,(H,25,30)/t15-,18+/m1/s1
InChIKeyFZBWOKTXCWGUEN-QAPCUYQASA-N
XLogP1.31
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide?
The IUPAC name of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide (CID 18346606) is (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide.
What is the SMILES notation for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide?
The canonical SMILES for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide is CCCC[C@H](CN(O)C=O)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN(C)C1=O.
What is the InChIKey of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide?
The InChIKey is FZBWOKTXCWGUEN-QAPCUYQASA-N. The full InChI is InChI=1S/C21H29F3N4O6S/c1-3-4-5-15(12-27(32)14-29)19(30)25-18-13-28(11-10-26(2)20(18)31)35(33,34)17-8-6-16(7-9-17)21(22,23)24/h6-9,14-15,18,32H,3-5,10-13H2,1-2H3,(H,25,30)/t15-,18+/m1/s1.
What are the key properties of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide?
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide has a molecular weight of 522.55 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(6S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-6-yl]hexanamide is sourced from PubChem (CID 18346606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).