tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate

C30H43BN2O6 — CID 42637652

IUPACtert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCCB1OC(C)(C)C(C)(C)O1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H43BN2O6/c1-28(2,3)37-27(35)33-25(19-12-9-13-20-31-38-29(4,5)30(6,7)39-31)26(34)32-22-15-14-18-24(21-22)36-23-16-10-8-11-17-23/h8,10-11,14-18,21,25H,9,12-13,19-20H2,1-7H3,(H,32,34)(H,33,35)
InChIKeyZJGGQRCSAPQUGT-UHFFFAOYSA-N
MW538.49 g/mol
LogP6.96
Rot. Bonds11

About tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate

tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate (PubChem CID 42637652) has the molecular formula C30H43BN2O6 and a molecular weight of 538.49 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
PubChem CID42637652
Molecular FormulaC30H43BN2O6
Molecular Weight538.49 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCCB1OC(C)(C)C(C)(C)O1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H43BN2O6/c1-28(2,3)37-27(35)33-25(19-12-9-13-20-31-38-29(4,5)30(6,7)39-31)26(34)32-22-15-14-18-24(21-22)36-23-16-10-8-11-17-23/h8,10-11,14-18,21,25H,9,12-13,19-20H2,1-7H3,(H,32,34)(H,33,35)
InChIKeyZJGGQRCSAPQUGT-UHFFFAOYSA-N
XLogP6.96
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid
CID 42637650
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
CID 97098299
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate (CID 42637652) is tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCCB1OC(C)(C)C(C)(C)O1)C(=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate?
The InChIKey is ZJGGQRCSAPQUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BN2O6/c1-28(2,3)37-27(35)33-25(19-12-9-13-20-31-38-29(4,5)30(6,7)39-31)26(34)32-22-15-14-18-24(21-22)36-23-16-10-8-11-17-23/h8,10-11,14-18,21,25H,9,12-13,19-20H2,1-7H3,(H,32,34)(H,33,35).
What are the key properties of tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate has a molecular weight of 538.49 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate is sourced from PubChem (CID 42637652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).