[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate

C42H50Br2N2O7 — CID 10463286

IUPAC[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate
SMILESCC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OC(=O)C(C)(Cc1ccc(Br)cc1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H50Br2N2O7/c1-41(21-23-3-7-33(43)8-4-23,45-39(49)51-35-29-13-25-11-26(15-29)16-30(35)14-25)37(47)53-38(48)42(2,22-24-5-9-34(44)10-6-24)46-40(50)52-36-31-17-27-12-28(19-31)20-32(36)18-27/h3-10,25-32,35-36H,11-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyZEAGOALZCFDRFV-UHFFFAOYSA-N
MW854.68 g/mol
LogP8.69
Rot. Bonds10

About [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate

[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate (PubChem CID 10463286) has the molecular formula C42H50Br2N2O7 and a molecular weight of 854.68 g/mol. Its IUPAC name is [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate
PubChem CID10463286
Molecular FormulaC42H50Br2N2O7
Molecular Weight854.68 g/mol
Exact Mass852.20
IUPAC Name[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate
SMILESCC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OC(=O)C(C)(Cc1ccc(Br)cc1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H50Br2N2O7/c1-41(21-23-3-7-33(43)8-4-23,45-39(49)51-35-29-13-25-11-26(15-29)16-30(35)14-25)37(47)53-38(48)42(2,22-24-5-9-34(44)10-6-24)46-40(50)52-36-31-17-27-12-28(19-31)20-32(36)18-27/h3-10,25-32,35-36H,11-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyZEAGOALZCFDRFV-UHFFFAOYSA-N
XLogP8.69
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.68
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 10071677
2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200053
ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
CID 11758236
N-[(4-bromophenyl)methyl]adamantane-2-carboxamide
CID 81100708
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromophenyl)propan-2-ol
CID 114245785
4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
CID 89039748
2-[(4-bromophenyl)methyl]adamantane
CID 159890644
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
CID 15754545
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate?
The IUPAC name of [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate (CID 10463286) is [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate.
What is the SMILES notation for [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate?
The canonical SMILES for [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate is CC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OC(=O)C(C)(Cc1ccc(Br)cc1)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate?
The InChIKey is ZEAGOALZCFDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Br2N2O7/c1-41(21-23-3-7-33(43)8-4-23,45-39(49)51-35-29-13-25-11-26(15-29)16-30(35)14-25)37(47)53-38(48)42(2,22-24-5-9-34(44)10-6-24)46-40(50)52-36-31-17-27-12-28(19-31)20-32(36)18-27/h3-10,25-32,35-36H,11-22H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate?
[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate has a molecular weight of 854.68 g/mol, XLogP of 8.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate is sourced from PubChem (CID 10463286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).