(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide

C38H51BN2O6 — CID 159979820

IUPAC(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@@H](CC(=O)c4ccc(O)c(CN5CCOCC5)c4)Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H51BN2O6/c1-37(2)30-22-33(37)38(3)34(23-30)46-39(47-38)35(19-26-10-7-11-26)40-36(44)28(18-25-8-5-4-6-9-25)21-32(43)27-12-13-31(42)29(20-27)24-41-14-16-45-17-15-41/h4-6,8-9,12-13,20,26,28,30,33-35,42H,7,10-11,14-19,21-24H2,1-3H3,(H,40,44)/t28-,30+,33+,34-,35+,38+/m1/s1
InChIKeyOFPOFVWXMUYDEZ-OAPKSXJSSA-N
MW642.65 g/mol
LogP5.60
Rot. Bonds12

About (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide

(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide (PubChem CID 159979820) has the molecular formula C38H51BN2O6 and a molecular weight of 642.65 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide
PubChem CID159979820
Molecular FormulaC38H51BN2O6
Molecular Weight642.65 g/mol
Exact Mass642.38
IUPAC Name(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@@H](CC(=O)c4ccc(O)c(CN5CCOCC5)c4)Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H51BN2O6/c1-37(2)30-22-33(37)38(3)34(23-30)46-39(47-38)35(19-26-10-7-11-26)40-36(44)28(18-25-8-5-4-6-9-25)21-32(43)27-12-13-31(42)29(20-27)24-41-14-16-45-17-15-41/h4-6,8-9,12-13,20,26,28,30,33-35,42H,7,10-11,14-19,21-24H2,1-3H3,(H,40,44)/t28-,30+,33+,34-,35+,38+/m1/s1
InChIKeyOFPOFVWXMUYDEZ-OAPKSXJSSA-N
XLogP5.60
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
CID 59267333
N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenoxybenzamide
CID 45255687
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
CID 159474852
(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
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-[(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
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
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
(3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide
CID 168919968
(2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide
CID 167625987
2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079
(2S)-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-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 10280293

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide?
The IUPAC name of (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide (CID 159979820) is (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@@H](CC(=O)c4ccc(O)c(CN5CCOCC5)c4)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide?
The InChIKey is OFPOFVWXMUYDEZ-OAPKSXJSSA-N. The full InChI is InChI=1S/C38H51BN2O6/c1-37(2)30-22-33(37)38(3)34(23-30)46-39(47-38)35(19-26-10-7-11-26)40-36(44)28(18-25-8-5-4-6-9-25)21-32(43)27-12-13-31(42)29(20-27)24-41-14-16-45-17-15-41/h4-6,8-9,12-13,20,26,28,30,33-35,42H,7,10-11,14-19,21-24H2,1-3H3,(H,40,44)/t28-,30+,33+,34-,35+,38+/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide?
(2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide has a molecular weight of 642.65 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 159979820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).