[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C26H37BN2O5 — CID 68531322

IUPAC[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@H](Cc4ccccc4)NC(=O)O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C26H37BN2O5/c1-25(2)18-14-20(25)26(3)21(15-18)33-27(34-26)22(13-17-10-7-11-17)29-23(30)19(28-24(31)32)12-16-8-5-4-6-9-16/h4-6,8-9,17-22,28H,7,10-15H2,1-3H3,(H,29,30)(H,31,32)/t18-,19-,20-,21+,22-,26-/m0/s1
InChIKeyAVYFYMKYMRWPRW-MRULDHGVSA-N
MW468.40 g/mol
LogP3.81
Rot. Bonds8

About [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 68531322) has the molecular formula C26H37BN2O5 and a molecular weight of 468.40 g/mol. Its IUPAC name is [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID68531322
Molecular FormulaC26H37BN2O5
Molecular Weight468.40 g/mol
Exact Mass468.28
IUPAC Name[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@H](Cc4ccccc4)NC(=O)O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C26H37BN2O5/c1-25(2)18-14-20(25)26(3)21(15-18)33-27(34-26)22(13-17-10-7-11-17)29-23(30)19(28-24(31)32)12-16-8-5-4-6-9-16/h4-6,8-9,17-22,28H,7,10-15H2,1-3H3,(H,29,30)(H,31,32)/t18-,19-,20-,21+,22-,26-/m0/s1
InChIKeyAVYFYMKYMRWPRW-MRULDHGVSA-N
XLogP3.81
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid 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]-3-phenoxybenzamide
CID 45255687
[1-[[(1R)-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]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 174051941
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
(1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-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]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 127053274
(1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 44815380
(1S)-N-[(2S)-1-[[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,8S)-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]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 127053285
(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
(2S)-2-[[2-(2-methoxyphenyl)acetyl]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 10187852
(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
(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
(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
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 68531322) is [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC1(C)[C@@H]2C[C@H]3OB([C@H](CC4CCC4)NC(=O)[C@H](Cc4ccccc4)NC(=O)O)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is AVYFYMKYMRWPRW-MRULDHGVSA-N. The full InChI is InChI=1S/C26H37BN2O5/c1-25(2)18-14-20(25)26(3)21(15-18)33-27(34-26)22(13-17-10-7-11-17)29-23(30)19(28-24(31)32)12-16-8-5-4-6-9-16/h4-6,8-9,17-22,28H,7,10-15H2,1-3H3,(H,29,30)(H,31,32)/t18-,19-,20-,21+,22-,26-/m0/s1.
What are the key properties of [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 468.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 68531322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).