tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C24H39N5O5 — CID 137002188

IUPACtert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILES[H]/N=N/NC(=O)C1C[C@H](C)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H39N5O5/c1-13-6-17(19(30)27-28-25)29(14(13)2)20(31)18(26-21(32)34-22(3,4)5)23-8-15-7-16(9-23)11-24(33,10-15)12-23/h13-18,33H,6-12H2,1-5H3,(H,26,32)(H2,25,27,30)/t13-,14-,15?,16?,17?,18+,23?,24?/m0/s1
InChIKeyRFWOSQJANHHSMD-IIURBZGPSA-N
MW477.61 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 137002188) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID137002188
Molecular FormulaC24H39N5O5
Molecular Weight477.61 g/mol
Exact Mass477.30
IUPAC Nametert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILES[H]/N=N/NC(=O)C1C[C@H](C)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H39N5O5/c1-13-6-17(19(30)27-28-25)29(14(13)2)20(31)18(26-21(32)34-22(3,4)5)23-8-15-7-16(9-23)11-24(33,10-15)12-23/h13-18,33H,6-12H2,1-5H3,(H,26,32)(H2,25,27,30)/t13-,14-,15?,16?,17?,18+,23?,24?/m0/s1
InChIKeyRFWOSQJANHHSMD-IIURBZGPSA-N
XLogP2.90
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
CID 171580539
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-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010519
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
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
tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 87056465
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 137002188) is tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is [H]/N=N/NC(=O)C1C[C@H](C)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is RFWOSQJANHHSMD-IIURBZGPSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-13-6-17(19(30)27-28-25)29(14(13)2)20(31)18(26-21(32)34-22(3,4)5)23-8-15-7-16(9-23)11-24(33,10-15)12-23/h13-18,33H,6-12H2,1-5H3,(H,26,32)(H2,25,27,30)/t13-,14-,15?,16?,17?,18+,23?,24?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 137002188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).