(2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H66ClN7O6S2 — CID 126654920

About (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126654920) has the molecular formula C57H66ClN7O6S2 and a molecular weight of 1044.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654920
• Molecular Formula: C57H66ClN7O6S2
• Molecular Weight: 1044.78 g/mol
• Exact Mass: 1043.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)COCCCCCOc2cccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c3cnc4C)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H66ClN7O6S2/c1-34-27-46(54(68)60-30-39-15-17-41(18-16-39)52-35(2)23-26-72-52)64(32-34)55(69)53(57(6,7)8)63-49(67)33-70-24-10-9-11-25-71-44-14-12-13-43(28-44)61-48(66)29-45-47-31-59-38(5)65(47)56-50(36(3)37(4)73-56)51(62-45)40-19-21-42(58)22-20-40/h12-23,26,28,31,34,45-46,53H,9-11,24-25,27,29-30,32-33H2,1-8H3,(H,60,68)(H,61,66)(H,63,67)/t34-,45?,46+,53-/m1/s1
• InChIKey: MPVUWLDFPBFSOM-JTRYBMIKSA-N
• XLogP: 11.12
• TPSA: 156.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.78
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126654920) is (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)COCCCCCOc2cccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c3cnc4C)c2)C(C)(C)C)cc1.

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

The InChIKey is MPVUWLDFPBFSOM-JTRYBMIKSA-N. The full InChI is InChI=1S/C57H66ClN7O6S2/c1-34-27-46(54(68)60-30-39-15-17-41(18-16-39)52-35(2)23-26-72-52)64(32-34)55(69)53(57(6,7)8)63-49(67)33-70-24-10-9-11-25-71-44-14-12-13-43(28-44)61-48(66)29-45-47-31-59-38(5)65(47)56-50(36(3)37(4)73-56)51(62-45)40-19-21-42(58)22-20-40/h12-23,26,28,31,34,45-46,53H,9-11,24-25,27,29-30,32-33H2,1-8H3,(H,60,68)(H,61,66)(H,63,67)/t34-,45?,46+,53-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1044.78 g/mol, XLogP of 11.12, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).