(2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H61ClN8O7S — CID 126654926

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

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126654926) has the molecular formula C54H61ClN8O7S and a molecular weight of 1001.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654926
• Molecular Formula: C54H61ClN8O7S
• Molecular Weight: 1001.65 g/mol
• Exact Mass: 1000.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(C)C2=C(C1)n1c(C)nnc1C(CC(=O)Nc1cccc(OCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4sccc4C)cc3)C(C)(C)C)c1)N=C2c1ccc(Cl)cc1
• InChI: InChI=1S/C54H61ClN8O7S/c1-31-20-23-71-49(31)37-14-12-35(13-15-37)28-56-52(67)44-26-40(64)29-62(44)53(68)50(54(5,6)7)59-46(66)30-69-21-9-22-70-41-11-8-10-39(25-41)57-45(65)27-42-51-61-60-34(4)63(51)43-24-32(2)33(3)47(43)48(58-42)36-16-18-38(55)19-17-36/h8,10-20,23,25,40,42,44,50,64H,9,21-22,24,26-30H2,1-7H3,(H,56,67)(H,57,65)(H,59,66)/t40-,42?,44+,50-/m1/s1
• InChIKey: QBWBOAIRQJMZMJ-QMZJVFPKSA-N
• XLogP: 8.40
• TPSA: 189.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.65
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126654926) is (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=C(C)C2=C(C1)n1c(C)nnc1C(CC(=O)Nc1cccc(OCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4sccc4C)cc3)C(C)(C)C)c1)N=C2c1ccc(Cl)cc1.

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

The InChIKey is QBWBOAIRQJMZMJ-QMZJVFPKSA-N. The full InChI is InChI=1S/C54H61ClN8O7S/c1-31-20-23-71-49(31)37-14-12-35(13-15-37)28-56-52(67)44-26-40(64)29-62(44)53(68)50(54(5,6)7)59-46(66)30-69-21-9-22-70-41-11-8-10-39(25-41)57-45(65)27-42-51-61-60-34(4)63(51)43-24-32(2)33(3)47(43)48(58-42)36-16-18-38(55)19-17-36/h8,10-20,23,25,40,42,44,50,64H,9,21-22,24,26-30H2,1-7H3,(H,56,67)(H,57,65)(H,59,66)/t40-,42?,44+,50-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1001.65 g/mol, XLogP of 8.40, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126654926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).