tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate

C24H35N5O5S2 — CID 90896875

IUPACtert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C24H35N5O5S2/c1-23(2,3)34-22(31)26-24(4)12-13-29(21(24)30)20-11-6-17(27-28-25)14-16(20)15-36(32,33)19-9-7-18(35-5)8-10-19/h7-10,16-17,20H,6,11-15H2,1-5H3,(H,26,31)/t16-,17+,20-,24-/m0/s1
InChIKeyOYALSNXHRMYSAW-NPGKMWDHSA-N
MW537.71 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 90896875) has the molecular formula C24H35N5O5S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
PubChem CID90896875
Molecular FormulaC24H35N5O5S2
Molecular Weight537.71 g/mol
Exact Mass537.21
IUPAC Nametert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C24H35N5O5S2/c1-23(2,3)34-22(31)26-24(4)12-13-29(21(24)30)20-11-6-17(27-28-25)14-16(20)15-36(32,33)19-9-7-18(35-5)8-10-19/h7-10,16-17,20H,6,11-15H2,1-5H3,(H,26,31)/t16-,17+,20-,24-/m0/s1
InChIKeyOYALSNXHRMYSAW-NPGKMWDHSA-N
XLogP4.55
TPSA141.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 91333247
tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate
CID 90966412
tert-butyl N-(3-azidocyclohexyl)carbamate
CID 91472138
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
tert-butyl N-(1,2-diazidocyclohexyl)carbamate
CID 149433762
1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one
CID 91021749
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69035488
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 91385815
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate (CID 90896875) is tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is OYALSNXHRMYSAW-NPGKMWDHSA-N. The full InChI is InChI=1S/C24H35N5O5S2/c1-23(2,3)34-22(31)26-24(4)12-13-29(21(24)30)20-11-6-17(27-28-25)14-16(20)15-36(32,33)19-9-7-18(35-5)8-10-19/h7-10,16-17,20H,6,11-15H2,1-5H3,(H,26,31)/t16-,17+,20-,24-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 537.71 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).