2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

C57H79B2N5O9 — CID 158704368

IUPAC2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)CC4CCCCC4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCC[C@@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
InChIInChI=1S/C28H38BN3O4.C26H38BNO3.C3H3NO2/c1-27(2)21-15-22(27)28(3)23(16-21)35-29(36-28)24(13-19-9-6-5-7-10-19)31-25(33)14-20-11-8-12-32(18-20)26(34)17-30-4;1-25(2)20-16-21(25)26(3)22(17-20)30-27(31-26)23(14-18-10-6-4-7-11-18)28-24(29)15-19-12-8-5-9-13-19;4-2-1-3(5)6/h5-7,9-10,20-24H,8,11-18H2,1-3H3,(H,31,33);4,6-7,10-11,19-23H,5,8-9,12-17H2,1-3H3,(H,28,29);1H2,(H,5,6)/t20-,21-,22-,23+,24-,28-;20-,21-,22+,23-,26-;/m00./s1
InChIKeyIHXWWVQIAZKOHA-SAQIQRAFSA-N
MW999.91 g/mol
LogP8.47
Rot. Bonds14

About 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 158704368) has the molecular formula C57H79B2N5O9 and a molecular weight of 999.91 g/mol. Its IUPAC name is 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
PubChem CID158704368
Molecular FormulaC57H79B2N5O9
Molecular Weight999.91 g/mol
Exact Mass999.61
IUPAC Name2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)CC4CCCCC4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCC[C@@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
InChIInChI=1S/C28H38BN3O4.C26H38BNO3.C3H3NO2/c1-27(2)21-15-22(27)28(3)23(16-21)35-29(36-28)24(13-19-9-6-5-7-10-19)31-25(33)14-20-11-8-12-32(18-20)26(34)17-30-4;1-25(2)20-16-21(25)26(3)22(17-20)30-27(31-26)23(14-18-10-6-4-7-11-18)28-24(29)15-19-12-8-5-9-13-19;4-2-1-3(5)6/h5-7,9-10,20-24H,8,11-18H2,1-3H3,(H,31,33);4,6-7,10-11,19-23H,5,8-9,12-17H2,1-3H3,(H,28,29);1H2,(H,5,6)/t20-,21-,22-,23+,24-,28-;20-,21-,22+,23-,26-;/m00./s1
InChIKeyIHXWWVQIAZKOHA-SAQIQRAFSA-N
XLogP8.47
TPSA180.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.91
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 142596255
2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 160771761
[(3S)-1-(2-cyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 142596177
2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 163777964
tert-butyl (2R)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596381
1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;2-isocyano-4,4-dimethylpent-2-enoic acid;1-[[(2S)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;methane
CID 157231886
1-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 163749865
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 159084913
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The IUPAC name of 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 158704368) is 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The canonical SMILES for 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)CC4CCCCC4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCC[C@@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.
What is the InChIKey of 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The InChIKey is IHXWWVQIAZKOHA-SAQIQRAFSA-N. The full InChI is InChI=1S/C28H38BN3O4.C26H38BNO3.C3H3NO2/c1-27(2)21-15-22(27)28(3)23(16-21)35-29(36-28)24(13-19-9-6-5-7-10-19)31-25(33)14-20-11-8-12-32(18-20)26(34)17-30-4;1-25(2)20-16-21(25)26(3)22(17-20)30-27(31-26)23(14-18-10-6-4-7-11-18)28-24(29)15-19-12-8-5-9-13-19;4-2-1-3(5)6/h5-7,9-10,20-24H,8,11-18H2,1-3H3,(H,31,33);4,6-7,10-11,19-23H,5,8-9,12-17H2,1-3H3,(H,28,29);1H2,(H,5,6)/t20-,21-,22-,23+,24-,28-;20-,21-,22+,23-,26-;/m00./s1.
What are the key properties of 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 999.91 g/mol, XLogP of 8.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 158704368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).