benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate

C28H29N3O7S — CID 155542845

IUPACbenzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C28H29N3O7S/c32-26(21-11-9-19(10-12-21)17-29-28(34)38-18-20-5-2-1-3-6-20)30-22-13-15-23(16-14-22)39(36,37)25-8-4-7-24(25)27(33)31-35/h1-3,5-6,9-16,24-25,35H,4,7-8,17-18H2,(H,29,34)(H,30,32)(H,31,33)/t24-,25?/m0/s1
InChIKeyBEQHTXZKGHKYDJ-SKCDSABHSA-N
MW551.62 g/mol
LogP3.81
Rot. Bonds9

About benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate

benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 155542845) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID155542845
Molecular FormulaC28H29N3O7S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Namebenzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C28H29N3O7S/c32-26(21-11-9-19(10-12-21)17-29-28(34)38-18-20-5-2-1-3-6-20)30-22-13-15-23(16-14-22)39(36,37)25-8-4-7-24(25)27(33)31-35/h1-3,5-6,9-16,24-25,35H,4,7-8,17-18H2,(H,29,34)(H,30,32)(H,31,33)/t24-,25?/m0/s1
InChIKeyBEQHTXZKGHKYDJ-SKCDSABHSA-N
XLogP3.81
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate (CID 155542845) is benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BEQHTXZKGHKYDJ-SKCDSABHSA-N. The full InChI is InChI=1S/C28H29N3O7S/c32-26(21-11-9-19(10-12-21)17-29-28(34)38-18-20-5-2-1-3-6-20)30-22-13-15-23(16-14-22)39(36,37)25-8-4-7-24(25)27(33)31-35/h1-3,5-6,9-16,24-25,35H,4,7-8,17-18H2,(H,29,34)(H,30,32)(H,31,33)/t24-,25?/m0/s1.
What are the key properties of benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate?
benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 551.62 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 155542845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).