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

C21H30BN3O5 — CID 42637149

IUPAC[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H30BN3O5/c1-21(2,3)30-20(27)25-18(11-5-4-8-12-22(28)29)19(26)24-16-13-15-9-6-7-10-17(15)23-14-16/h6-7,9-10,13-14,18,28-29H,4-5,8,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQAGGHXSLYHBTGS-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.10
Rot. Bonds9

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

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid (PubChem CID 42637149) has the molecular formula C21H30BN3O5 and a molecular weight of 415.30 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
PubChem CID42637149
Molecular FormulaC21H30BN3O5
Molecular Weight415.30 g/mol
Exact Mass415.23
IUPAC Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H30BN3O5/c1-21(2,3)30-20(27)25-18(11-5-4-8-12-22(28)29)19(26)24-16-13-15-9-6-7-10-17(15)23-14-16/h6-7,9-10,13-14,18,28-29H,4-5,8,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQAGGHXSLYHBTGS-UHFFFAOYSA-N
XLogP3.10
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.10
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'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium
CID 123464579
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
methyl N-quinolin-3-ylcarbamate
CID 19697860
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
CID 59366981
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid (CID 42637149) is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid is CC(C)(C)OC(=O)NC(CCCCCB(O)O)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid?
The InChIKey is QAGGHXSLYHBTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O5/c1-21(2,3)30-20(27)25-18(11-5-4-8-12-22(28)29)19(26)24-16-13-15-9-6-7-10-17(15)23-14-16/h6-7,9-10,13-14,18,28-29H,4-5,8,11-12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid?
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid has a molecular weight of 415.30 g/mol, XLogP of 3.10, 9 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-(quinolin-3-ylamino)heptyl]boronic acid is sourced from PubChem (CID 42637149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).