tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C29H40N4O6S — CID 90647067

IUPACtert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](C#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C2)cc1
InChIInChI=1S/C29H40N4O6S/c1-18-5-7-23(8-6-18)40(37,38)32-21-10-22(15-30)33(16-21)25(34)24(31-26(35)39-27(2,3)4)28-11-19-9-20(12-28)14-29(36,13-19)17-28/h5-8,19-22,24,32,36H,9-14,16-17H2,1-4H3,(H,31,35)/t19?,20?,21-,22-,24+,28?,29?/m0/s1
InChIKeyOJVGSOLKOGCOTF-YYDRYSKBSA-N
MW572.73 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 90647067) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID90647067
Molecular FormulaC29H40N4O6S
Molecular Weight572.73 g/mol
Exact Mass572.27
IUPAC Nametert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](C#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C2)cc1
InChIInChI=1S/C29H40N4O6S/c1-18-5-7-23(8-6-18)40(37,38)32-21-10-22(15-30)33(16-21)25(34)24(31-26(35)39-27(2,3)4)28-11-19-9-20(12-28)14-29(36,13-19)17-28/h5-8,19-22,24,32,36H,9-14,16-17H2,1-4H3,(H,31,35)/t19?,20?,21-,22-,24+,28?,29?/m0/s1
InChIKeyOJVGSOLKOGCOTF-YYDRYSKBSA-N
XLogP2.99
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
CID 171580539
tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
2-[[(7S)-3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethyl methanesulfonate
CID 175999894
[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 174233259
tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate
CID 164595528
tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 137002188
tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 87056465
2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate
CID 176888912
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate
CID 89275874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 90647067) is tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](C#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is OJVGSOLKOGCOTF-YYDRYSKBSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-18-5-7-23(8-6-18)40(37,38)32-21-10-22(15-30)33(16-21)25(34)24(31-26(35)39-27(2,3)4)28-11-19-9-20(12-28)14-29(36,13-19)17-28/h5-8,19-22,24,32,36H,9-14,16-17H2,1-4H3,(H,31,35)/t19?,20?,21-,22-,24+,28?,29?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 572.73 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 90647067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).