(2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H63ClN10O10 — CID 126671951

About (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126671951) has the molecular formula C54H63ClN10O10 and a molecular weight of 1047.61 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126671951
• Molecular Formula: C54H63ClN10O10
• Molecular Weight: 1047.61 g/mol
• Exact Mass: 1046.44
• IUPAC Name: (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)COOCOCCOCCOc2ccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c([nH]c(C)c4C)-n4c(C)nnc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H63ClN10O10/c1-32-33(2)58-51-46(32)47(37-14-16-39(55)17-15-37)60-42(50-63-62-35(4)65(50)51)27-44(66)59-40-18-20-41(21-19-40)72-26-25-70-23-24-71-31-75-74-29-45(67)61-49(54(5,6)7)53(69)64-22-8-9-43(64)52(68)56-28-36-10-12-38(13-11-36)48-34(3)57-30-73-48/h10-21,30,42-43,49,58H,8-9,22-29,31H2,1-7H3,(H,56,68)(H,59,66)(H,61,67)/t42?,43-,49?/m0/s1
• InChIKey: JKCBNVMORXUMSH-MDOCGLALSA-N
• XLogP: 7.21
• TPSA: 238.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.61
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126671951) is (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)COOCOCCOCCOc2ccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c([nH]c(C)c4C)-n4c(C)nnc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JKCBNVMORXUMSH-MDOCGLALSA-N. The full InChI is InChI=1S/C54H63ClN10O10/c1-32-33(2)58-51-46(32)47(37-14-16-39(55)17-15-37)60-42(50-63-62-35(4)65(50)51)27-44(66)59-40-18-20-41(21-19-40)72-26-25-70-23-24-71-31-75-74-29-45(67)61-49(54(5,6)7)53(69)64-22-8-9-43(64)52(68)56-28-36-10-12-38(13-11-36)48-34(3)57-30-73-48/h10-21,30,42-43,49,58H,8-9,22-29,31H2,1-7H3,(H,56,68)(H,59,66)(H,61,67)/t42?,43-,49?/m0/s1.

What are the key properties of (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1047.61 g/mol, XLogP of 7.21, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[2-[2-[2-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxymethylperoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126671951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).