(2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H69ClN10O8 — CID 126654526

About (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126654526) has the molecular formula C57H69ClN10O8 and a molecular weight of 1057.69 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654526
• Molecular Formula: C57H69ClN10O8
• Molecular Weight: 1057.69 g/mol
• Exact Mass: 1056.50
• IUPAC Name: (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(NC(=O)COCCCOCCCOc3ccc(NC(=O)CC4N=C(c5ccc(Cl)cc5)c5c([nH]c(C)c5C)-n5c(C)nnc54)cc3C)C(C)(C)C)cc2)CC=N1
• InChI: InChI=1S/C57H69ClN10O8/c1-33-27-42(62-48(70)29-45-53-66-65-37(5)68(53)54-50(34(2)35(3)61-54)51(63-45)40-15-17-41(58)18-16-40)19-20-47(33)76-26-10-24-74-23-9-25-75-32-49(71)64-52(57(6,7)8)56(73)67-31-43(69)28-46(67)55(72)60-30-38-11-13-39(14-12-38)44-21-22-59-36(44)4/h11-20,22,27,43,45-46,52,61,69H,9-10,21,23-26,28-32H2,1-8H3,(H,60,72)(H,62,70)(H,64,71)/t43-,45?,46+,52?/m1/s1
• InChIKey: GZJVMAIZIZBYDU-JYBMUNNYSA-N
• XLogP: 7.61
• TPSA: 226.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.69
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126654526) is (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(NC(=O)COCCCOCCCOc3ccc(NC(=O)CC4N=C(c5ccc(Cl)cc5)c5c([nH]c(C)c5C)-n5c(C)nnc54)cc3C)C(C)(C)C)cc2)CC=N1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GZJVMAIZIZBYDU-JYBMUNNYSA-N. The full InChI is InChI=1S/C57H69ClN10O8/c1-33-27-42(62-48(70)29-45-53-66-65-37(5)68(53)54-50(34(2)35(3)61-54)51(63-45)40-15-17-41(58)18-16-40)19-20-47(33)76-26-10-24-74-23-9-25-75-32-49(71)64-52(57(6,7)8)56(73)67-31-43(69)28-46(67)55(72)60-30-38-11-13-39(14-12-38)44-21-22-59-36(44)4/h11-20,22,27,43,45-46,52,61,69H,9-10,21,23-26,28-32H2,1-8H3,(H,60,72)(H,62,70)(H,64,71)/t43-,45?,46+,52?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1057.69 g/mol, XLogP of 7.61, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[3-[3-[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]-2-methylphenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126654526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).