ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

C33H45BN4O8 — CID 162683185

IUPACethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COc3ccccc3B3OC(C)(C)C(C)(C)O3)cc2)CCC1
InChIInChI=1S/C33H45BN4O8/c1-6-43-29(41)33(18-10-19-33)28(40)38-25(12-9-20-36-30(35)42)27(39)37-23-16-14-22(15-17-23)21-44-26-13-8-7-11-24(26)34-45-31(2,3)32(4,5)46-34/h7-8,11,13-17,25H,6,9-10,12,18-21H2,1-5H3,(H,37,39)(H,38,40)(H3,35,36,42)/t25-/m0/s1
InChIKeyVZRLDOSWBKKFNJ-VWLOTQADSA-N
MW636.56 g/mol
LogP3.17
Rot. Bonds14

About ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 162683185) has the molecular formula C33H45BN4O8 and a molecular weight of 636.56 g/mol. Its IUPAC name is ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID162683185
Molecular FormulaC33H45BN4O8
Molecular Weight636.56 g/mol
Exact Mass636.33
IUPAC Nameethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COc3ccccc3B3OC(C)(C)C(C)(C)O3)cc2)CCC1
InChIInChI=1S/C33H45BN4O8/c1-6-43-29(41)33(18-10-19-33)28(40)38-25(12-9-20-36-30(35)42)27(39)37-23-16-14-22(15-17-23)21-44-26-13-8-7-11-24(26)34-45-31(2,3)32(4,5)46-34/h7-8,11,13-17,25H,6,9-10,12,18-21H2,1-5H3,(H,37,39)(H,38,40)(H3,35,36,42)/t25-/m0/s1
InChIKeyVZRLDOSWBKKFNJ-VWLOTQADSA-N
XLogP3.17
TPSA167.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.56
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 170292924
ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 123529053
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 157293802
1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870708
6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide
CID 175909307
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-methylbuta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-(oxomethyl)cyclobutane-1-carboxamide;lanthanum
CID 162683121

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (CID 162683185) is ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COc3ccccc3B3OC(C)(C)C(C)(C)O3)cc2)CCC1.
What is the InChIKey of ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is VZRLDOSWBKKFNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H45BN4O8/c1-6-43-29(41)33(18-10-19-33)28(40)38-25(12-9-20-36-30(35)42)27(39)37-23-16-14-22(15-17-23)21-44-26-13-8-7-11-24(26)34-45-31(2,3)32(4,5)46-34/h7-8,11,13-17,25H,6,9-10,12,18-21H2,1-5H3,(H,37,39)(H,38,40)(H3,35,36,42)/t25-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 636.56 g/mol, XLogP of 3.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 162683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).