2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate

C38H54BN5O8 — CID 142596076

IUPAC2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
SMILESCC(COC(=O)N1CCN(C(C)(C)C=O)CC1)C1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)OC[C@H]4CCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H54BN5O8/c1-26(23-50-35(48)42-15-17-44(18-16-42)36(2,3)25-45)37(4)29-20-30(37)38(5)31(21-29)51-39(52-38)32(19-27-9-7-6-8-10-27)41-34(47)49-24-28-12-14-43(22-28)33(46)11-13-40/h6-10,25-26,28-32H,11-12,14-24H2,1-5H3,(H,41,47)/t26?,28-,29-,30-,31+,32-,37?,38-/m0/s1
InChIKeyYQWKKWBLPNIZEY-WWOUOMRPSA-N
MW719.69 g/mol
LogP3.70
Rot. Bonds12

About 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate

2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate (PubChem CID 142596076) has the molecular formula C38H54BN5O8 and a molecular weight of 719.69 g/mol. Its IUPAC name is 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
PubChem CID142596076
Molecular FormulaC38H54BN5O8
Molecular Weight719.69 g/mol
Exact Mass719.41
IUPAC Name2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
SMILESCC(COC(=O)N1CCN(C(C)(C)C=O)CC1)C1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)OC[C@H]4CCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H54BN5O8/c1-26(23-50-35(48)42-15-17-44(18-16-42)36(2,3)25-45)37(4)29-20-30(37)38(5)31(21-29)51-39(52-38)32(19-27-9-7-6-8-10-27)41-34(47)49-24-28-12-14-43(22-28)33(46)11-13-40/h6-10,25-26,28-32H,11-12,14-24H2,1-5H3,(H,41,47)/t26?,28-,29-,30-,31+,32-,37?,38-/m0/s1
InChIKeyYQWKKWBLPNIZEY-WWOUOMRPSA-N
XLogP3.70
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate with MolForge

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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
[(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
[(3S)-1-(2-cyano-4,4-dimethylpentanoyl)piperidin-3-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 174000689
1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 142596334
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
[(3R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]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]carbamate
CID 163852180
[(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
[(1R)-1-[[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid;[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-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;[(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]azanium;chloride
CID 159004220
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
tert-butyl (2S)-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 142596129
1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-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 142596264
2-cyanoacetic acid;2-[(2S)-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-[(2R)-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 160771762

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate (CID 142596076) is 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate is CC(COC(=O)N1CCN(C(C)(C)C=O)CC1)C1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)OC[C@H]4CCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
The InChIKey is YQWKKWBLPNIZEY-WWOUOMRPSA-N. The full InChI is InChI=1S/C38H54BN5O8/c1-26(23-50-35(48)42-15-17-44(18-16-42)36(2,3)25-45)37(4)29-20-30(37)38(5)31(21-29)51-39(52-38)32(19-27-9-7-6-8-10-27)41-34(47)49-24-28-12-14-43(22-28)33(46)11-13-40/h6-10,25-26,28-32H,11-12,14-24H2,1-5H3,(H,41,47)/t26?,28-,29-,30-,31+,32-,37?,38-/m0/s1.
What are the key properties of 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate?
2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate has a molecular weight of 719.69 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,8S)-4-[(1R)-1-[[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]methoxycarbonylamino]-2-phenylethyl]-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-9-yl]propyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 142596076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).