N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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

C57H67ClN10O8S — CID 165001468

About N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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 165001468) has the molecular formula C57H67ClN10O8S and a molecular weight of 1087.74 g/mol. Its IUPAC name is N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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: 165001468
• Molecular Formula: C57H67ClN10O8S
• Molecular Weight: 1087.74 g/mol
• Exact Mass: 1086.46
• IUPAC Name: N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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)CCC(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C57H67ClN10O8S/c1-32-25-45-54(74)61-41(26-36-13-15-38(16-14-36)37-11-9-8-10-12-37)27-42(69)21-22-46(70)62-44(53(73)59-23-24-76-31-48(72)64-51(57(5,6)7)55(75)67(45)30-32)29-60-47(71)28-43-52-66-65-35(4)68(52)56-49(33(2)34(3)77-56)50(63-43)39-17-19-40(58)20-18-39/h8-20,32,41,43-45,51H,21-31H2,1-7H3,(H,59,73)(H,60,71)(H,61,74)(H,62,70)(H,64,72)/t32-,41-,43+,44-,45+,51-/m1/s1
• InChIKey: IHTVCWHQZDYBAP-PNTYPWIOSA-N
• XLogP: 5.84
• TPSA: 235.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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 165001468) is N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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)CCC(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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 IHTVCWHQZDYBAP-PNTYPWIOSA-N. The full InChI is InChI=1S/C57H67ClN10O8S/c1-32-25-45-54(74)61-41(26-36-13-15-38(16-14-36)37-11-9-8-10-12-37)27-42(69)21-22-46(70)62-44(53(73)59-23-24-76-31-48(72)64-51(57(5,6)7)55(75)67(45)30-32)29-60-47(71)28-43-52-66-65-35(4)68(52)56-49(33(2)34(3)77-56)50(63-43)39-17-19-40(58)20-18-39/h8-20,32,41,43-45,51H,21-31H2,1-7H3,(H,59,73)(H,60,71)(H,61,74)(H,62,70)(H,64,72)/t32-,41-,43+,44-,45+,51-/m1/s1.

What are the key properties of N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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 1087.74 g/mol, XLogP of 5.84, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,17,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,20-pentazabicyclo[20.3.0]pentacosan-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 165001468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).