benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate

C28H33N3O7S — CID 11800904

IUPACbenzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C28H33N3O7S/c1-37-24-15-17-25(18-16-24)39(35,36)31(20-22-10-4-2-5-11-22)26(27(32)30-34)14-8-9-19-29-28(33)38-21-23-12-6-3-7-13-23/h2-7,10-13,15-18,26,34H,8-9,14,19-21H2,1H3,(H,29,33)(H,30,32)/t26-/m1/s1
InChIKeyKTTAUIWWFGTEIT-AREMUKBSSA-N
MW555.65 g/mol
LogP3.86
Rot. Bonds14

About benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate

benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate (PubChem CID 11800904) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate
PubChem CID11800904
Molecular FormulaC28H33N3O7S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Namebenzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C28H33N3O7S/c1-37-24-15-17-25(18-16-24)39(35,36)31(20-22-10-4-2-5-11-22)26(27(32)30-34)14-8-9-19-29-28(33)38-21-23-12-6-3-7-13-23/h2-7,10-13,15-18,26,34H,8-9,14,19-21H2,1H3,(H,29,33)(H,30,32)/t26-/m1/s1
InChIKeyKTTAUIWWFGTEIT-AREMUKBSSA-N
XLogP3.86
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
CID 445018
N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide
CID 5289389
Carbamic acid, [(1S)-1-[[[(1S,2R)-3-[(cyclopentyloxy)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester
CID 5279201
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-phenoxy-amino]propyl]carbamate
CID 5279199
(R)-2-(N-Benzyl-4-methoxyphenylsulfonamido)-N-hydroxy-3-methylbutanamide
CID 9821883
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-2-phenylacetamide
CID 10502537
MMP-3 Inhibitor VIII
CID 10549329
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(morpholin-4-yl)butanamide
CID 10552056
N-hydroxy-2-[[4-methoxybenzenesulfonyl](benzyl)amino]acetamide
CID 10594000
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10594938
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3,3-dimethylbutanamide
CID 10621353
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate (CID 11800904) is benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate?
The InChIKey is KTTAUIWWFGTEIT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-37-24-15-17-25(18-16-24)39(35,36)31(20-22-10-4-2-5-11-22)26(27(32)30-34)14-8-9-19-29-28(33)38-21-23-12-6-3-7-13-23/h2-7,10-13,15-18,26,34H,8-9,14,19-21H2,1H3,(H,29,33)(H,30,32)/t26-/m1/s1.
What are the key properties of benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate?
benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate has a molecular weight of 555.65 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 11800904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).