[(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate

C55H69ClN6O10S — CID 163700689

About [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate

[(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate (PubChem CID 163700689) has the molecular formula C55H69ClN6O10S and a molecular weight of 1041.71 g/mol. Its IUPAC name is [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate
• PubChem CID: 163700689
• Molecular Formula: C55H69ClN6O10S
• Molecular Weight: 1041.71 g/mol
• Exact Mass: 1040.45
• IUPAC Name: [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](OC(=O)[C@@H](O)C(C)C)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H69ClN6O10S/c1-32(2)44(64)50(68)71-40-26-42(48(66)58-28-34-13-15-35(16-14-34)45-33(3)59-31-73-45)62(29-40)49(67)46(53(4,5)6)60-43(63)30-69-23-11-12-24-70-38-20-17-36(18-21-38)47(65)61-51-54(7,8)52(55(51,9)10)72-39-22-19-37(27-57)41(56)25-39/h13-22,25,31-32,40,42,44,46,51-52,64H,11-12,23-24,26,28-30H2,1-10H3,(H,58,66)(H,60,63)(H,61,65)/t40-,42-,44-,46+,51?,52?/m0/s1
• InChIKey: KASHVQLSSGGVSD-KRVUASBGSA-N
• XLogP: 7.81
• TPSA: 218.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.71
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
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 [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate?

The IUPAC name of [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate (CID 163700689) is [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate.

What is the SMILES notation for [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate?

The canonical SMILES for [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](OC(=O)[C@@H](O)C(C)C)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate?

The InChIKey is KASHVQLSSGGVSD-KRVUASBGSA-N. The full InChI is InChI=1S/C55H69ClN6O10S/c1-32(2)44(64)50(68)71-40-26-42(48(66)58-28-34-13-15-35(16-14-34)45-33(3)59-31-73-45)62(29-40)49(67)46(53(4,5)6)60-43(63)30-69-23-11-12-24-70-38-20-17-36(18-21-38)47(65)61-51-54(7,8)52(55(51,9)10)72-39-22-19-37(27-57)41(56)25-39/h13-22,25,31-32,40,42,44,46,51-52,64H,11-12,23-24,26,28-30H2,1-10H3,(H,58,66)(H,60,63)(H,61,65)/t40-,42-,44-,46+,51?,52?/m0/s1.

What are the key properties of [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate?

[(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate has a molecular weight of 1041.71 g/mol, XLogP of 7.81, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 163700689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).