N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide

C57H68ClN11O7S — CID 167005886

IUPACN-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)CCCCCNC1=O)c1nnc(C)n1-2
InChIInChI=1S/C57H68ClN11O7S/c1-32-34(3)77-56-47(32)48(39-23-25-40(58)26-24-39)62-41(50-67-66-35(4)69(50)56)30-46(71)60-31-43-52(73)59-27-13-9-12-18-45(70)65-49(57(5,6)7)55(76)68-28-14-17-44(68)54(75)63-42(53(74)61-33(2)51(72)64-43)29-36-19-21-38(22-20-36)37-15-10-8-11-16-37/h8,10-11,15-16,19-26,33,41-44,49H,9,12-14,17-18,27-31H2,1-7H3,(H,59,73)(H,60,71)(H,61,74)(H,63,75)(H,64,72)(H,65,70)/t33-,41+,42-,43-,44+,49?/m1/s1
InChIKeyJTJBJSYNUPHXGS-BVJSWWBASA-N
MW1086.76 g/mol
LogP5.90
Rot. Bonds8

About N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide

N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide (PubChem CID 167005886) has the molecular formula C57H68ClN11O7S and a molecular weight of 1086.76 g/mol. Its IUPAC name is N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide.

Molecular Properties

Compound NameN-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide
PubChem CID167005886
Molecular FormulaC57H68ClN11O7S
Molecular Weight1086.76 g/mol
Exact Mass1085.47
IUPAC NameN-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)CCCCCNC1=O)c1nnc(C)n1-2
InChIInChI=1S/C57H68ClN11O7S/c1-32-34(3)77-56-47(32)48(39-23-25-40(58)26-24-39)62-41(50-67-66-35(4)69(50)56)30-46(71)60-31-43-52(73)59-27-13-9-12-18-45(70)65-49(57(5,6)7)55(76)68-28-14-17-44(68)54(75)63-42(53(74)61-33(2)51(72)64-43)29-36-19-21-38(22-20-36)37-15-10-8-11-16-37/h8,10-11,15-16,19-26,33,41-44,49H,9,12-14,17-18,27-31H2,1-7H3,(H,59,73)(H,60,71)(H,61,74)(H,63,75)(H,64,72)(H,65,70)/t33-,41+,42-,43-,44+,49?/m1/s1
InChIKeyJTJBJSYNUPHXGS-BVJSWWBASA-N
XLogP5.90
TPSA237.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.76
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide?
The IUPAC name of N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide (CID 167005886) is N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide.
What is the SMILES notation for N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide?
The canonical SMILES for N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)CCCCCNC1=O)c1nnc(C)n1-2.
What is the InChIKey of N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide?
The InChIKey is JTJBJSYNUPHXGS-BVJSWWBASA-N. The full InChI is InChI=1S/C57H68ClN11O7S/c1-32-34(3)77-56-47(32)48(39-23-25-40(58)26-24-39)62-41(50-67-66-35(4)69(50)56)30-46(71)60-31-43-52(73)59-27-13-9-12-18-45(70)65-49(57(5,6)7)55(76)68-28-14-17-44(68)54(75)63-42(53(74)61-33(2)51(72)64-43)29-36-19-21-38(22-20-36)37-15-10-8-11-16-37/h8,10-11,15-16,19-26,33,41-44,49H,9,12-14,17-18,27-31H2,1-7H3,(H,59,73)(H,60,71)(H,61,74)(H,63,75)(H,64,72)(H,65,70)/t33-,41+,42-,43-,44+,49?/m1/s1.
What are the key properties of N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide?
N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide has a molecular weight of 1086.76 g/mol, XLogP of 5.90, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(13R,16R,19R,22S)-3-tert-butyl-16-methyl-2,5,12,15,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-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]acetamide is sourced from PubChem (CID 167005886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).