CID 160882534

C44H52B2BrIMgN4O6 — CID 160882534

IUPAC—
SMILESC=CC[CH2-].[Br-].[H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1.[H]/N=C/O[B][C@@H](Cc1cccc(I)c1)C(=O)N(C)c1ccc(OC)cc1.[Mg+2]
InChIInChI=1S/C22H26BN2O3.C18H19BIN2O3.C4H7.BrH.Mg/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19;1-22(15-6-8-16(24-2)9-7-15)18(23)17(19-25-12-21)11-13-4-3-5-14(20)10-13;1-3-4-2;;/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3;3-10,12,17,21H,11H2,1-2H3;3H,1-2,4H2;1H;/q;;-1;;+2/p-1/b24-16+;21-12+;;;/t21-;17-;;;/m00.../s1
InChIKeyAUCIWMSHJKKZFL-VSEFKDADSA-M
MW985.66 g/mol
LogP5.61
Rot. Bonds20

About CID 160882534

CID 160882534 (PubChem CID 160882534) has the molecular formula C44H52B2BrIMgN4O6 and a molecular weight of 985.66 g/mol.

Molecular Properties

Compound NameCID 160882534
PubChem CID160882534
Molecular FormulaC44H52B2BrIMgN4O6
Molecular Weight985.66 g/mol
Exact Mass984.22
IUPAC Name—
SMILESC=CC[CH2-].[Br-].[H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1.[H]/N=C/O[B][C@@H](Cc1cccc(I)c1)C(=O)N(C)c1ccc(OC)cc1.[Mg+2]
InChIInChI=1S/C22H26BN2O3.C18H19BIN2O3.C4H7.BrH.Mg/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19;1-22(15-6-8-16(24-2)9-7-15)18(23)17(19-25-12-21)11-13-4-3-5-14(20)10-13;1-3-4-2;;/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3;3-10,12,17,21H,11H2,1-2H3;3H,1-2,4H2;1H;/q;;-1;;+2/p-1/b24-16+;21-12+;;;/t21-;17-;;;/m00.../s1
InChIKeyAUCIWMSHJKKZFL-VSEFKDADSA-M
XLogP5.61
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 90325553
CID 90325553
[(2S)-3-(3-ethenylphenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 90280491
N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
CID 130286130
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
1-(3-methoxyphenyl)non-8-en-2-ol
CID 107008507
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
magnesium;1-methoxy-3-propylbenzene;bromide
CID 14861069
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101

Frequently Asked Questions

What is the IUPAC name of CID 160882534?
The IUPAC name of CID 160882534 (CID 160882534) is not available.
What is the SMILES notation for CID 160882534?
The canonical SMILES for CID 160882534 is C=CC[CH2-].[Br-].[H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1.[H]/N=C/O[B][C@@H](Cc1cccc(I)c1)C(=O)N(C)c1ccc(OC)cc1.[Mg+2].
What is the InChIKey of CID 160882534?
The InChIKey is AUCIWMSHJKKZFL-VSEFKDADSA-M. The full InChI is InChI=1S/C22H26BN2O3.C18H19BIN2O3.C4H7.BrH.Mg/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19;1-22(15-6-8-16(24-2)9-7-15)18(23)17(19-25-12-21)11-13-4-3-5-14(20)10-13;1-3-4-2;;/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3;3-10,12,17,21H,11H2,1-2H3;3H,1-2,4H2;1H;/q;;-1;;+2/p-1/b24-16+;21-12+;;;/t21-;17-;;;/m00.../s1.
What are the key properties of CID 160882534?
CID 160882534 has a molecular weight of 985.66 g/mol, XLogP of 5.61, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160882534 is sourced from PubChem (CID 160882534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).