7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid

C38H50F2N4O5S — CID 175103551

IUPAC7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CCCCCSCC(=O)N(C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)CCCNC(=O)O1
InChIInChI=1S/C38H50F2N4O5S/c1-37(2,3)33(34-42-31(29-21-28(39)16-17-30(29)40)24-43(34)23-26-13-8-6-9-14-26)44-19-12-18-41-36(48)49-38(4,5)22-27(35(46)47)15-10-7-11-20-50-25-32(44)45/h6,8-9,13-14,16-17,21,24,27,33H,7,10-12,15,18-20,22-23,25H2,1-5H3,(H,41,48)(H,46,47)
InChIKeyFPAJUTKGXZULDD-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.09
Rot. Bonds6

About 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid

7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid (PubChem CID 175103551) has the molecular formula C38H50F2N4O5S and a molecular weight of 712.90 g/mol. Its IUPAC name is 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid.

Molecular Properties

Compound Name7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid
PubChem CID175103551
Molecular FormulaC38H50F2N4O5S
Molecular Weight712.90 g/mol
Exact Mass712.35
IUPAC Name7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CCCCCSCC(=O)N(C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)CCCNC(=O)O1
InChIInChI=1S/C38H50F2N4O5S/c1-37(2,3)33(34-42-31(29-21-28(39)16-17-30(29)40)24-43(34)23-26-13-8-6-9-14-26)44-19-12-18-41-36(48)49-38(4,5)22-27(35(46)47)15-10-7-11-20-50-25-32(44)45/h6,8-9,13-14,16-17,21,24,27,33H,7,10-12,15,18-20,22-23,25H2,1-5H3,(H,41,48)(H,46,47)
InChIKeyFPAJUTKGXZULDD-UHFFFAOYSA-N
XLogP8.09
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid?
The IUPAC name of 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid (CID 175103551) is 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid.
What is the SMILES notation for 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid?
The canonical SMILES for 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid is CC1(C)CC(C(=O)O)CCCCCSCC(=O)N(C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)CCCNC(=O)O1.
What is the InChIKey of 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid?
The InChIKey is FPAJUTKGXZULDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N4O5S/c1-37(2,3)33(34-42-31(29-21-28(39)16-17-30(29)40)24-43(34)23-26-13-8-6-9-14-26)44-19-12-18-41-36(48)49-38(4,5)22-27(35(46)47)15-10-7-11-20-50-25-32(44)45/h6,8-9,13-14,16-17,21,24,27,33H,7,10-12,15,18-20,22-23,25H2,1-5H3,(H,41,48)(H,46,47).
What are the key properties of 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid?
7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid has a molecular weight of 712.90 g/mol, XLogP of 8.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-18,18-dimethyl-2,8-dioxo-1-oxa-10-thia-3,7-diazacyclooctadecane-16-carboxylic acid is sourced from PubChem (CID 175103551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).