(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane

C33H54N4O9 — CID 158743934

IUPAC(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane
SMILESC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2.CN(CC#N)C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C17H27NO6.C15H23N3O3.CH4/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15;1-18(3-2-16)12(19)11(17)13-4-10-5-14(20,7-13)9-15(21,6-10)8-13;/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20);10-11,20-21H,3-9,17H2,1H3;1H4/t10?,11-,15?,16?,17?;10?,11-,13?,14?,15?;/m11./s1
InChIKeyIMQLGSKPWPFQCB-GSKMRKRWSA-N
MW650.81 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane

(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane (PubChem CID 158743934) has the molecular formula C33H54N4O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane
PubChem CID158743934
Molecular FormulaC33H54N4O9
Molecular Weight650.81 g/mol
Exact Mass650.39
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane
SMILESC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2.CN(CC#N)C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C17H27NO6.C15H23N3O3.CH4/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15;1-18(3-2-16)12(19)11(17)13-4-10-5-14(20,7-13)9-15(21,6-10)8-13;/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20);10-11,20-21H,3-9,17H2,1H3;1H4/t10?,11-,15?,16?,17?;10?,11-,13?,14?,15?;/m11./s1
InChIKeyIMQLGSKPWPFQCB-GSKMRKRWSA-N
XLogP1.79
TPSA226.67 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 51.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane with MolForge

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Related Compounds

(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid
CID 70881719
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
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
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
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123948272
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane (CID 158743934) is (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane is C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2.CN(CC#N)C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane?
The InChIKey is IMQLGSKPWPFQCB-GSKMRKRWSA-N. The full InChI is InChI=1S/C17H27NO6.C15H23N3O3.CH4/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15;1-18(3-2-16)12(19)11(17)13-4-10-5-14(20,7-13)9-15(21,6-10)8-13;/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20);10-11,20-21H,3-9,17H2,1H3;1H4/t10?,11-,15?,16?,17?;10?,11-,13?,14?,15?;/m11./s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane?
(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane has a molecular weight of 650.81 g/mol, XLogP of 1.79, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane is sourced from PubChem (CID 158743934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).