17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid

C33H44N4O4S — CID 11635900

IUPAC17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
SMILESCc1ccc2c(c1)N(CCN1CCN(C(=O)OC(C)(C)C)CC1)CCn1c-2c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C33H44N4O4S/c1-22-10-11-24-25(20-22)35(15-12-34-13-16-36(17-14-34)32(40)41-33(2,3)4)18-19-37-26-21-27(31(38)39)42-30(26)28(29(24)37)23-8-6-5-7-9-23/h10-11,20-21,23H,5-9,12-19H2,1-4H3,(H,38,39)
InChIKeyGTJCTPSOHOEZLX-UHFFFAOYSA-N
MW592.81 g/mol
LogP6.80
Rot. Bonds5

About 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid

17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid (PubChem CID 11635900) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
PubChem CID11635900
Molecular FormulaC33H44N4O4S
Molecular Weight592.81 g/mol
Exact Mass592.31
IUPAC Name17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
SMILESCc1ccc2c(c1)N(CCN1CCN(C(=O)OC(C)(C)C)CC1)CCn1c-2c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C33H44N4O4S/c1-22-10-11-24-25(20-22)35(15-12-34-13-16-36(17-14-34)32(40)41-33(2,3)4)18-19-37-26-21-27(31(38)39)42-30(26)28(29(24)37)23-8-6-5-7-9-23/h10-11,20-21,23H,5-9,12-19H2,1-4H3,(H,38,39)
InChIKeyGTJCTPSOHOEZLX-UHFFFAOYSA-N
XLogP6.80
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid?
The IUPAC name of 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid (CID 11635900) is 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid.
What is the SMILES notation for 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid?
The canonical SMILES for 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid is Cc1ccc2c(c1)N(CCN1CCN(C(=O)OC(C)(C)C)CC1)CCn1c-2c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid?
The InChIKey is GTJCTPSOHOEZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-22-10-11-24-25(20-22)35(15-12-34-13-16-36(17-14-34)32(40)41-33(2,3)4)18-19-37-26-21-27(31(38)39)42-30(26)28(29(24)37)23-8-6-5-7-9-23/h10-11,20-21,23H,5-9,12-19H2,1-4H3,(H,38,39).
What are the key properties of 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid?
17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid has a molecular weight of 592.81 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid is sourced from PubChem (CID 11635900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).