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

C59H65ClN10O7S2 — CID 162035628

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

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162035628) has the molecular formula C59H65ClN10O7S2 and a molecular weight of 1125.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162035628
• Molecular Formula: C59H65ClN10O7S2
• Molecular Weight: 1125.82 g/mol
• Exact Mass: 1124.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2cnc(-c3ccc([C@H](C)NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H65ClN10O7S2/c1-32-22-25-78-52(32)41-14-10-39(11-15-41)35(4)64-56(74)47-26-44(71)30-69(47)57(75)53(59(7,8)9)66-49(73)31-76-23-24-77-45-28-61-54(62-29-45)42-16-12-38(13-17-42)34(3)63-48(72)27-46-55-68-67-37(6)70(55)58-50(33(2)36(5)79-58)51(65-46)40-18-20-43(60)21-19-40/h10-22,25,28-29,34-35,44,46-47,53,71H,23-24,26-27,30-31H2,1-9H3,(H,63,72)(H,64,74)(H,66,73)/t34-,35-,44+,46-,47-,53+/m0/s1
• InChIKey: HOCTVTWFHOMCQG-KZUKJMPVSA-N
• XLogP: 9.33
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.82
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162035628) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2cnc(-c3ccc([C@H](C)NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)nc2)C(C)(C)C)cc1.

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

The InChIKey is HOCTVTWFHOMCQG-KZUKJMPVSA-N. The full InChI is InChI=1S/C59H65ClN10O7S2/c1-32-22-25-78-52(32)41-14-10-39(11-15-41)35(4)64-56(74)47-26-44(71)30-69(47)57(75)53(59(7,8)9)66-49(73)31-76-23-24-77-45-28-61-54(62-29-45)42-16-12-38(13-17-42)34(3)63-48(72)27-46-55-68-67-37(6)70(55)58-50(33(2)36(5)79-58)51(65-46)40-18-20-43(60)21-19-40/h10-22,25,28-29,34-35,44,46-47,53,71H,23-24,26-27,30-31H2,1-9H3,(H,63,72)(H,64,74)(H,66,73)/t34-,35-,44+,46-,47-,53+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1125.82 g/mol, XLogP of 9.33, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[(1S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyrimidin-5-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162035628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).