2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

C31H35BrN2O4 — CID 15200053

IUPAC2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1c(Br)oc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H35BrN2O4/c1-31(29(35)33-12-11-19-7-3-2-4-8-19,18-25-24-9-5-6-10-26(24)37-28(25)32)34-30(36)38-27-22-14-20-13-21(16-22)17-23(27)15-20/h2-10,20-23,27H,11-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyDGSZBISJGXMKHF-UHFFFAOYSA-N
MW579.54 g/mol
LogP6.41
Rot. Bonds8

About 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (PubChem CID 15200053) has the molecular formula C31H35BrN2O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
PubChem CID15200053
Molecular FormulaC31H35BrN2O4
Molecular Weight579.54 g/mol
Exact Mass578.18
IUPAC Name2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1c(Br)oc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H35BrN2O4/c1-31(29(35)33-12-11-19-7-3-2-4-8-19,18-25-24-9-5-6-10-26(24)37-28(25)32)34-30(36)38-27-22-14-20-13-21(16-22)17-23(27)15-20/h2-10,20-23,27H,11-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyDGSZBISJGXMKHF-UHFFFAOYSA-N
XLogP6.41
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200049
2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 57067347
2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 88502044
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate
CID 10463286
2-adamantyl N-[(2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhexan-2-yl]carbamate
CID 15754546
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10074744
2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
CID 15754545
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
CID 10722783
4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 18386831

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (CID 15200053) is 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is CC(Cc1c(Br)oc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The InChIKey is DGSZBISJGXMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O4/c1-31(29(35)33-12-11-19-7-3-2-4-8-19,18-25-24-9-5-6-10-26(24)37-28(25)32)34-30(36)38-27-22-14-20-13-21(16-22)17-23(27)15-20/h2-10,20-23,27H,11-18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate has a molecular weight of 579.54 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 15200053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).