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

C56H67ClN10O8 — CID 126654527

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]phenoxy]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]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126654527) has the molecular formula C56H67ClN10O8 and a molecular weight of 1043.67 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]phenoxy]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]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654527
• Molecular Formula: C56H67ClN10O8
• Molecular Weight: 1043.67 g/mol
• Exact Mass: 1042.48
• 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]phenoxy]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)cc3)C(C)(C)C)cc2)CC=N1
• InChI: InChI=1S/C56H67ClN10O8/c1-33-34(2)60-53-49(33)50(39-14-16-40(57)17-15-39)62-45(52-65-64-36(4)67(52)53)29-47(69)61-41-18-20-43(21-19-41)75-27-9-25-73-24-8-26-74-32-48(70)63-51(56(5,6)7)55(72)66-31-42(68)28-46(66)54(71)59-30-37-10-12-38(13-11-37)44-22-23-58-35(44)3/h10-21,23,42,45-46,51,60,68H,8-9,22,24-32H2,1-7H3,(H,59,71)(H,61,69)(H,63,70)/t42-,45?,46+,51?/m1/s1
• InChIKey: LQLVLCKRPFENPR-GHYCGMCISA-N
• XLogP: 7.30
• TPSA: 226.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.67
LogP ≤ 5	7.30
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]phenoxy]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]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126654527) 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]phenoxy]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]phenoxy]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]phenoxy]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)cc3)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]phenoxy]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 LQLVLCKRPFENPR-GHYCGMCISA-N. The full InChI is InChI=1S/C56H67ClN10O8/c1-33-34(2)60-53-49(33)50(39-14-16-40(57)17-15-39)62-45(52-65-64-36(4)67(52)53)29-47(69)61-41-18-20-43(21-19-41)75-27-9-25-73-24-8-26-74-32-48(70)63-51(56(5,6)7)55(72)66-31-42(68)28-46(66)54(71)59-30-37-10-12-38(13-11-37)44-22-23-58-35(44)3/h10-21,23,42,45-46,51,60,68H,8-9,22,24-32H2,1-7H3,(H,59,71)(H,61,69)(H,63,70)/t42-,45?,46+,51?/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]phenoxy]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]phenoxy]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 1043.67 g/mol, XLogP of 7.30, 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]phenoxy]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 126654527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).