CID 167631269

C33H55BN4O2S — CID 167631269

IUPAC—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1CN1CC.CCN1CC1CN.[2H]C[B]
InChIInChI=1S/C27H40N2O2S.C5H12N2.CH3B/c1-6-8-9-10-20-14-24(30)26(23-13-19(5)11-12-22(23)18(3)4)25(15-20)31-27(32)28-16-21-17-29(21)7-2;1-2-7-4-5(7)3-6;1-2/h13-15,21-23,30H,3,6-12,16-17H2,1-2,4-5H3,(H,28,32);5H,2-4,6H2,1H3;1H3/t21?,22-,23+,29?;;/m0../s1/i;;1D
InChIKeyFBXXPQBAZXBOBS-XJVAANKRSA-N
MW583.71 g/mol
LogP5.95
Rot. Bonds12

About CID 167631269

CID 167631269 (PubChem CID 167631269) has the molecular formula C33H55BN4O2S and a molecular weight of 583.71 g/mol.

Molecular Properties

Compound NameCID 167631269
PubChem CID167631269
Molecular FormulaC33H55BN4O2S
Molecular Weight583.71 g/mol
Exact Mass583.42
IUPAC Name—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1CN1CC.CCN1CC1CN.[2H]C[B]
InChIInChI=1S/C27H40N2O2S.C5H12N2.CH3B/c1-6-8-9-10-20-14-24(30)26(23-13-19(5)11-12-22(23)18(3)4)25(15-20)31-27(32)28-16-21-17-29(21)7-2;1-2-7-4-5(7)3-6;1-2/h13-15,21-23,30H,3,6-12,16-17H2,1-2,4-5H3,(H,28,32);5H,2-4,6H2,1H3;1H3/t21?,22-,23+,29?;;/m0../s1/i;;1D
InChIKeyFBXXPQBAZXBOBS-XJVAANKRSA-N
XLogP5.95
TPSA73.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 167631269 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

O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate
CID 155748609
CID 167675382
CID 167675382
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate
CID 155447767
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
CID 155447783
3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155748984
ethyl 4-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]butanoate
CID 177107781
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
CID 155447794
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid
CID 155445404

Frequently Asked Questions

What is the IUPAC name of CID 167631269?
The IUPAC name of CID 167631269 (CID 167631269) is not available.
What is the SMILES notation for CID 167631269?
The canonical SMILES for CID 167631269 is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1CN1CC.CCN1CC1CN.[2H]C[B].
What is the InChIKey of CID 167631269?
The InChIKey is FBXXPQBAZXBOBS-XJVAANKRSA-N. The full InChI is InChI=1S/C27H40N2O2S.C5H12N2.CH3B/c1-6-8-9-10-20-14-24(30)26(23-13-19(5)11-12-22(23)18(3)4)25(15-20)31-27(32)28-16-21-17-29(21)7-2;1-2-7-4-5(7)3-6;1-2/h13-15,21-23,30H,3,6-12,16-17H2,1-2,4-5H3,(H,28,32);5H,2-4,6H2,1H3;1H3/t21?,22-,23+,29?;;/m0../s1/i;;1D.
What are the key properties of CID 167631269?
CID 167631269 has a molecular weight of 583.71 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167631269 is sourced from PubChem (CID 167631269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).