N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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

C56H66ClN11O9S — CID 164724486

About N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 164724486) has the molecular formula C56H66ClN11O9S and a molecular weight of 1104.73 g/mol. Its IUPAC name is N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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: 164724486
• Molecular Formula: C56H66ClN11O9S
• Molecular Weight: 1104.73 g/mol
• Exact Mass: 1103.45
• IUPAC Name: N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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: 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]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN(C)C1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C56H66ClN11O9S/c1-30-32(3)78-55-46(30)47(37-18-20-38(57)21-19-37)60-40(49-65-64-33(4)68(49)55)26-44(70)58-27-42-53(75)66(8)22-23-77-29-45(71)63-48(56(5,6)7)54(76)67-28-39(69)25-43(67)52(74)61-41(51(73)59-31(2)50(72)62-42)24-34-14-16-36(17-15-34)35-12-10-9-11-13-35/h9-21,31,39-43,48,69H,22-29H2,1-8H3,(H,58,70)(H,59,73)(H,61,74)(H,62,72)(H,63,71)/t31-,39-,40+,41-,42-,43+,48-/m1/s1
• InChIKey: YYXVEYSYYAFTJL-OEDJMESMSA-N
• XLogP: 3.67
• TPSA: 258.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 164724486) is N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 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]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN(C)C1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 YYXVEYSYYAFTJL-OEDJMESMSA-N. The full InChI is InChI=1S/C56H66ClN11O9S/c1-30-32(3)78-55-46(30)47(37-18-20-38(57)21-19-37)60-40(49-65-64-33(4)68(49)55)26-44(70)58-27-42-53(75)66(8)22-23-77-29-45(71)63-48(56(5,6)7)54(76)67-28-39(69)25-43(67)52(74)61-41(51(73)59-31(2)50(72)62-42)24-34-14-16-36(17-15-34)35-12-10-9-11-13-35/h9-21,31,39-43,48,69H,22-29H2,1-8H3,(H,58,70)(H,59,73)(H,61,74)(H,62,72)(H,63,71)/t31-,39-,40+,41-,42-,43+,48-/m1/s1.

What are the key properties of N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 1104.73 g/mol, XLogP of 3.67, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,12R,15R,18R,21S,23R)-3-tert-butyl-23-hydroxy-10,15-dimethyl-2,5,11,14,17,20-hexaoxo-18-[(4-phenylphenyl)methyl]-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 164724486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).