N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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

C51H59ClN12O9S2 — CID 164724343

About N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 164724343) has the molecular formula C51H59ClN12O9S2 and a molecular weight of 1083.69 g/mol. Its IUPAC name is N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 Name: N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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: 164724343
• Molecular Formula: C51H59ClN12O9S2
• Molecular Weight: 1083.69 g/mol
• Exact Mass: 1082.37
• IUPAC Name: N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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
• SMILES: Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C51H59ClN12O9S2/c1-25-27(3)75-50-40(25)41(29-12-14-32(52)15-13-29)58-34(45-62-61-28(4)64(45)50)19-37(66)54-20-35-46(69)53-16-17-73-23-39(68)59-44(51(5,6)7)49(72)63-22-33(65)18-36(63)47(70)60-42(48(71)55-21-38(67)57-35)30-8-10-31(11-9-30)43-26(2)56-24-74-43/h8-15,24,33-36,42,44,65H,16-23H2,1-7H3,(H,53,69)(H,54,66)(H,55,71)(H,57,67)(H,59,68)(H,60,70)/t33-,34+,35-,36+,42-,44-/m1/s1
• InChIKey: VIZOFXDPUAFCDX-DUIZGFNZSA-N
• XLogP: 2.84
• TPSA: 280.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.69
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 164724343) is N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.

What is the InChIKey of N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 VIZOFXDPUAFCDX-DUIZGFNZSA-N. The full InChI is InChI=1S/C51H59ClN12O9S2/c1-25-27(3)75-50-40(25)41(29-12-14-32(52)15-13-29)58-34(45-62-61-28(4)64(45)50)19-37(66)54-20-35-46(69)53-16-17-73-23-39(68)59-44(51(5,6)7)49(72)63-22-33(65)18-36(63)47(70)60-42(48(71)55-21-38(67)57-35)30-8-10-31(11-9-30)43-26(2)56-24-74-43/h8-15,24,33-36,42,44,65H,16-23H2,1-7H3,(H,53,69)(H,54,66)(H,55,71)(H,57,67)(H,59,68)(H,60,70)/t33-,34+,35-,36+,42-,44-/m1/s1.

What are the key properties of N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 1083.69 g/mol, XLogP of 2.84, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosan-12-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 164724343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).