[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C47H47ClFN11O3S2 — CID 139441306

IUPAC[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(F)cc1)=N[C@@H](CC(=O)OC(C)(C)CCc1sc3c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1ccnc1)c1nnc(C)n1-3)c1nnc(C)n1-2
InChIInChI=1S/C47H47ClFN11O3S2/c1-25-27(3)64-45-39(25)41(31-10-14-33(49)15-11-31)53-35(44-57-54-28(4)59(44)45)23-38(62)63-47(6,7)17-16-36-26(2)40-42(30-8-12-32(48)13-9-30)52-34(43-56-55-29(5)60(43)46(40)65-36)22-37(61)51-19-21-58-20-18-50-24-58/h8-15,18,20,24,34-35H,16-17,19,21-23H2,1-7H3,(H,51,61)/t34-,35-/m0/s1
InChIKeyQJWRRGRDQIJAQX-PXLJZGITSA-N
MW932.55 g/mol
LogP8.84
Rot. Bonds13

About [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 139441306) has the molecular formula C47H47ClFN11O3S2 and a molecular weight of 932.55 g/mol. Its IUPAC name is [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Name[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID139441306
Molecular FormulaC47H47ClFN11O3S2
Molecular Weight932.55 g/mol
Exact Mass931.30
IUPAC Name[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(F)cc1)=N[C@@H](CC(=O)OC(C)(C)CCc1sc3c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1ccnc1)c1nnc(C)n1-3)c1nnc(C)n1-2
InChIInChI=1S/C47H47ClFN11O3S2/c1-25-27(3)64-45-39(25)41(31-10-14-33(49)15-11-31)53-35(44-57-54-28(4)59(44)45)23-38(62)63-47(6,7)17-16-36-26(2)40-42(30-8-12-32(48)13-9-30)52-34(43-56-55-29(5)60(43)46(40)65-36)22-37(61)51-19-21-58-20-18-50-24-58/h8-15,18,20,24,34-35H,16-17,19,21-23H2,1-7H3,(H,51,61)/t34-,35-/m0/s1
InChIKeyQJWRRGRDQIJAQX-PXLJZGITSA-N
XLogP8.84
TPSA159.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.55
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 139441306) is [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(F)cc1)=N[C@@H](CC(=O)OC(C)(C)CCc1sc3c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1ccnc1)c1nnc(C)n1-3)c1nnc(C)n1-2.
What is the InChIKey of [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is QJWRRGRDQIJAQX-PXLJZGITSA-N. The full InChI is InChI=1S/C47H47ClFN11O3S2/c1-25-27(3)64-45-39(25)41(31-10-14-33(49)15-11-31)53-35(44-57-54-28(4)59(44)45)23-38(62)63-47(6,7)17-16-36-26(2)40-42(30-8-12-32(48)13-9-30)52-34(43-56-55-29(5)60(43)46(40)65-36)22-37(61)51-19-21-58-20-18-50-24-58/h8-15,18,20,24,34-35H,16-17,19,21-23H2,1-7H3,(H,51,61)/t34-,35-/m0/s1.
What are the key properties of [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
[4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 932.55 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9S)-7-(4-chlorophenyl)-9-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-2-methylbutan-2-yl] 2-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 139441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).