benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate

C36H58BN3O8 — CID 164994755

IUPACbenzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate
SMILESCC(=O)N1CC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H58BN3O8/c1-25(41)40-22-19-27(38-29(42)28(32(2,3)4)39-31(44)46-33(5,6)7)23-36(40,30(43)45-24-26-17-13-12-14-18-26)20-15-16-21-37-47-34(8,9)35(10,11)48-37/h12-14,17-18,27-28H,15-16,19-24H2,1-11H3,(H,38,42)(H,39,44)/t27-,28+,36+/m0/s1
InChIKeyTZETZWNFLFUQTD-UGIZIUIESA-N
MW671.69 g/mol
LogP5.80
Rot. Bonds11

About benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate

benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate (PubChem CID 164994755) has the molecular formula C36H58BN3O8 and a molecular weight of 671.69 g/mol. Its IUPAC name is benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate
PubChem CID164994755
Molecular FormulaC36H58BN3O8
Molecular Weight671.69 g/mol
Exact Mass671.43
IUPAC Namebenzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate
SMILESCC(=O)N1CC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H58BN3O8/c1-25(41)40-22-19-27(38-29(42)28(32(2,3)4)39-31(44)46-33(5,6)7)23-36(40,30(43)45-24-26-17-13-12-14-18-26)20-15-16-21-37-47-34(8,9)35(10,11)48-37/h12-14,17-18,27-28H,15-16,19-24H2,1-11H3,(H,38,42)(H,39,44)/t27-,28+,36+/m0/s1
InChIKeyTZETZWNFLFUQTD-UGIZIUIESA-N
XLogP5.80
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.69
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate with MolForge

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Related Compounds

(2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid
CID 172727009
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 153335139
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
(2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid
CID 174145196
benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate
CID 162445592
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 157415761
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
CID 54149596

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate?
The IUPAC name of benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate (CID 164994755) is benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate?
The canonical SMILES for benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate is CC(=O)N1CC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate?
The InChIKey is TZETZWNFLFUQTD-UGIZIUIESA-N. The full InChI is InChI=1S/C36H58BN3O8/c1-25(41)40-22-19-27(38-29(42)28(32(2,3)4)39-31(44)46-33(5,6)7)23-36(40,30(43)45-24-26-17-13-12-14-18-26)20-15-16-21-37-47-34(8,9)35(10,11)48-37/h12-14,17-18,27-28H,15-16,19-24H2,1-11H3,(H,38,42)(H,39,44)/t27-,28+,36+/m0/s1.
What are the key properties of benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate?
benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate has a molecular weight of 671.69 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate is sourced from PubChem (CID 164994755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).