N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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

C56H66ClN11O8S — CID 164994288

About N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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 164994288) has the molecular formula C56H66ClN11O8S and a molecular weight of 1088.73 g/mol. Its IUPAC name is N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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: 164994288
• Molecular Formula: C56H66ClN11O8S
• Molecular Weight: 1088.73 g/mol
• Exact Mass: 1087.45
• IUPAC Name: N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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)CCNC(=O)[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/C56H66ClN11O8S/c1-31-25-43-53(74)63-41(26-35-13-15-37(16-14-35)36-11-9-8-10-12-36)51(72)58-22-21-44(69)61-42(52(73)59-23-24-76-30-46(71)64-49(56(5,6)7)54(75)67(43)29-31)28-60-45(70)27-40-50-66-65-34(4)68(50)55-47(32(2)33(3)77-55)48(62-40)38-17-19-39(57)20-18-38/h8-20,31,40-43,49H,21-30H2,1-7H3,(H,58,72)(H,59,73)(H,60,70)(H,61,69)(H,63,74)(H,64,71)/t31-,40+,41-,42-,43+,49-/m1/s1
• InChIKey: HIDWNZSBACPZNU-CWNHFHJBSA-N
• XLogP: 4.61
• TPSA: 247.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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 164994288) is N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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)CCNC(=O)[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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 HIDWNZSBACPZNU-CWNHFHJBSA-N. The full InChI is InChI=1S/C56H66ClN11O8S/c1-31-25-43-53(74)63-41(26-35-13-15-37(16-14-35)36-11-9-8-10-12-36)51(72)58-22-21-44(69)61-42(52(73)59-23-24-76-30-46(71)64-49(56(5,6)7)54(75)67(43)29-31)28-60-45(70)27-40-50-66-65-34(4)68(50)55-47(32(2)33(3)77-55)48(62-40)38-17-19-39(57)20-18-38/h8-20,31,40-43,49H,21-30H2,1-7H3,(H,58,72)(H,59,73)(H,60,70)(H,61,69)(H,63,74)(H,64,71)/t31-,40+,41-,42-,43+,49-/m1/s1.

What are the key properties of N-[[(3S,12R,19R,22S,24R)-3-tert-butyl-24-methyl-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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 1088.73 g/mol, XLogP of 4.61, 8 rotatable bonds, 6 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-2,5,11,14,18,21-hexaoxo-19-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,13,17,20-hexazabicyclo[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 164994288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).