[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid

C24H33BN2O6 — CID 42637220

IUPAC[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H33BN2O6/c1-24(2,3)33-23(29)27-21(15-8-5-9-16-25(30)31)22(28)26-18-11-10-14-20(17-18)32-19-12-6-4-7-13-19/h4,6-7,10-14,17,21,30-31H,5,8-9,15-16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySFNACLZRNNCGRS-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.34
Rot. Bonds11

About [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid (PubChem CID 42637220) has the molecular formula C24H33BN2O6 and a molecular weight of 456.35 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
PubChem CID42637220
Molecular FormulaC24H33BN2O6
Molecular Weight456.35 g/mol
Exact Mass456.24
IUPAC Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H33BN2O6/c1-24(2,3)33-23(29)27-21(15-8-5-9-16-25(30)31)22(28)26-18-11-10-14-20(17-18)32-19-12-6-4-7-13-19/h4,6-7,10-14,17,21,30-31H,5,8-9,15-16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySFNACLZRNNCGRS-UHFFFAOYSA-N
XLogP4.34
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
CID 42637149
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
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid (CID 42637220) is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid is CC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid?
The InChIKey is SFNACLZRNNCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O6/c1-24(2,3)33-23(29)27-21(15-8-5-9-16-25(30)31)22(28)26-18-11-10-14-20(17-18)32-19-12-6-4-7-13-19/h4,6-7,10-14,17,21,30-31H,5,8-9,15-16H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid?
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid has a molecular weight of 456.35 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid is sourced from PubChem (CID 42637220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).