tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate

C36H50BN7O6 — CID 123697270

IUPACtert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CC(=O)NC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H50BN7O6/c1-34(2,3)48-33(47)38-22-25-10-8-24(9-11-25)21-30(45)40-29(32(46)39-28-18-14-26(15-19-28)31-41-43-44-42-31)20-23-12-16-27(17-13-23)37-49-35(4,5)36(6,7)50-37/h12-19,24-25,29H,8-11,20-22H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,42,43,44)
InChIKeyQUXPQUSOYQVYMQ-UHFFFAOYSA-N
MW687.65 g/mol
LogP4.55
Rot. Bonds11

About tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate (PubChem CID 123697270) has the molecular formula C36H50BN7O6 and a molecular weight of 687.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate
PubChem CID123697270
Molecular FormulaC36H50BN7O6
Molecular Weight687.65 g/mol
Exact Mass687.39
IUPAC Nametert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CC(=O)NC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H50BN7O6/c1-34(2,3)48-33(47)38-22-25-10-8-24(9-11-25)21-30(45)40-29(32(46)39-28-18-14-26(15-19-28)31-41-43-44-42-31)20-23-12-16-27(17-13-23)37-49-35(4,5)36(6,7)50-37/h12-19,24-25,29H,8-11,20-22H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,42,43,44)
InChIKeyQUXPQUSOYQVYMQ-UHFFFAOYSA-N
XLogP4.55
TPSA169.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.65
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
tert-butyl N-[[4-[[1-oxo-3-[4-[4-(3-oxomorpholin-4-yl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123339344
tert-butyl 3-[[4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122552230
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate (CID 123697270) is tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CC(=O)NC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate?
The InChIKey is QUXPQUSOYQVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50BN7O6/c1-34(2,3)48-33(47)38-22-25-10-8-24(9-11-25)21-30(45)40-29(32(46)39-28-18-14-26(15-19-28)31-41-43-44-42-31)20-23-12-16-27(17-13-23)37-49-35(4,5)36(6,7)50-37/h12-19,24-25,29H,8-11,20-22H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,42,43,44).
What are the key properties of tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate has a molecular weight of 687.65 g/mol, XLogP of 4.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).