benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate

C26H26N4O7S — CID 162647484

IUPACbenzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C26H26N4O7S/c31-24(19-8-10-21(11-9-19)28-26(33)37-17-18-5-2-1-3-6-18)27-20-12-14-22(15-13-20)38(35,36)30-16-4-7-23(30)25(32)29-34/h1-3,5-6,8-15,23,34H,4,7,16-17H2,(H,27,31)(H,28,33)(H,29,32)/t23-/m1/s1
InChIKeyBOOWEXHYZAHHRZ-HSZRJFAPSA-N
MW538.58 g/mol
LogP3.35
Rot. Bonds8

About benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate

benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate (PubChem CID 162647484) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
PubChem CID162647484
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Namebenzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C26H26N4O7S/c31-24(19-8-10-21(11-9-19)28-26(33)37-17-18-5-2-1-3-6-18)27-20-12-14-22(15-13-20)38(35,36)30-16-4-7-23(30)25(32)29-34/h1-3,5-6,8-15,23,34H,4,7,16-17H2,(H,27,31)(H,28,33)(H,29,32)/t23-/m1/s1
InChIKeyBOOWEXHYZAHHRZ-HSZRJFAPSA-N
XLogP3.35
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.35
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)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate (CID 162647484) is benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate is O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The InChIKey is BOOWEXHYZAHHRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N4O7S/c31-24(19-8-10-21(11-9-19)28-26(33)37-17-18-5-2-1-3-6-18)27-20-12-14-22(15-13-20)38(35,36)30-16-4-7-23(30)25(32)29-34/h1-3,5-6,8-15,23,34H,4,7,16-17H2,(H,27,31)(H,28,33)(H,29,32)/t23-/m1/s1.
What are the key properties of benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate has a molecular weight of 538.58 g/mol, XLogP of 3.35, 8 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)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 162647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).