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

C66H97B2N7O9 — CID 157231886

IUPAC1-(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
SMILESC.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)NCC4CCCC4)O[C@@]3(C)[C@H]1C2.[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@H]1CNC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[C-]#[N+]C(=CC(C)(C)C)C(=O)O
InChIInChI=1S/C32H45BN4O4.C25H37BN2O3.C8H11NO2.CH4/c1-30(2,3)19-24(34-7)28(38)37-15-11-14-23(37)20-35-29(39)36-27(16-21-12-9-8-10-13-21)33-40-26-18-22-17-25(31(22,4)5)32(26,6)41-33;1-24(2)19-14-20(24)25(3)21(15-19)30-26(31-25)22(13-17-9-5-4-6-10-17)28-23(29)27-16-18-11-7-8-12-18;1-8(2,3)5-6(9-4)7(10)11;/h8-10,12-13,19,22-23,25-27H,11,14-18,20H2,1-6H3,(H2,35,36,39);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H2,27,28,29);5H,1-3H3,(H,10,11);1H4/t22-,23-,25-,26+,27-,32-;19-,20-,21+,22-,25-;;/m00../s1
InChIKeyAUEVYJADEOXJBX-DKLOISEUSA-N
MW1154.17 g/mol
LogP11.92
Rot. Bonds14

About 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

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 (PubChem CID 157231886) has the molecular formula C66H97B2N7O9 and a molecular weight of 1154.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157231886
Molecular FormulaC66H97B2N7O9
Molecular Weight1154.17 g/mol
Exact Mass1153.75
IUPAC Name1-(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
SMILESC.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)NCC4CCCC4)O[C@@]3(C)[C@H]1C2.[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@H]1CNC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[C-]#[N+]C(=CC(C)(C)C)C(=O)O
InChIInChI=1S/C32H45BN4O4.C25H37BN2O3.C8H11NO2.CH4/c1-30(2,3)19-24(34-7)28(38)37-15-11-14-23(37)20-35-29(39)36-27(16-21-12-9-8-10-13-21)33-40-26-18-22-17-25(31(22,4)5)32(26,6)41-33;1-24(2)19-14-20(24)25(3)21(15-19)30-26(31-25)22(13-17-9-5-4-6-10-17)28-23(29)27-16-18-11-7-8-12-18;1-8(2,3)5-6(9-4)7(10)11;/h8-10,12-13,19,22-23,25-27H,11,14-18,20H2,1-6H3,(H2,35,36,39);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H2,27,28,29);5H,1-3H3,(H,10,11);1H4/t22-,23-,25-,26+,27-,32-;19-,20-,21+,22-,25-;;/m00../s1
InChIKeyAUEVYJADEOXJBX-DKLOISEUSA-N
XLogP11.92
TPSA185.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.17
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2R)-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]carbamoylamino]methyl]pyrrolidine-1-carboxylate;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
CID 163669860
[(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl 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]carbamate
CID 153277884
1-[[(2S)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-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
CID 163952400
tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 174000644
tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-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]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(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]ethanamine;hydrochloride
CID 162249375
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
[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 153277636
1-[(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]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 159564854
3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-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]propanamide
CID 150113648
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 155607181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)NCC4CCCC4)O[C@@]3(C)[C@H]1C2.[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@H]1CNC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[C-]#[N+]C(=CC(C)(C)C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AUEVYJADEOXJBX-DKLOISEUSA-N. The full InChI is InChI=1S/C32H45BN4O4.C25H37BN2O3.C8H11NO2.CH4/c1-30(2,3)19-24(34-7)28(38)37-15-11-14-23(37)20-35-29(39)36-27(16-21-12-9-8-10-13-21)33-40-26-18-22-17-25(31(22,4)5)32(26,6)41-33;1-24(2)19-14-20(24)25(3)21(15-19)30-26(31-25)22(13-17-9-5-4-6-10-17)28-23(29)27-16-18-11-7-8-12-18;1-8(2,3)5-6(9-4)7(10)11;/h8-10,12-13,19,22-23,25-27H,11,14-18,20H2,1-6H3,(H2,35,36,39);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H2,27,28,29);5H,1-3H3,(H,10,11);1H4/t22-,23-,25-,26+,27-,32-;19-,20-,21+,22-,25-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1154.17 g/mol, XLogP of 11.92, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157231886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).