(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C52H65ClN8O7S — CID 170927433

About (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170927433) has the molecular formula C52H65ClN8O7S and a molecular weight of 981.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170927433
• Molecular Formula: C52H65ClN8O7S
• Molecular Weight: 981.66 g/mol
• Exact Mass: 980.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCC(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)C(C)(C)C)cn1
• InChI: InChI=1S/C52H65ClN8O7S/c1-31-43(69-30-57-31)40-16-9-32(26-55-40)27-56-46(65)41-23-37(62)28-61(41)47(66)44(50(2,3)4)58-42(63)29-67-22-21-60-19-17-34(18-20-60)33-10-12-35(13-11-33)45(64)59-48-51(5,6)49(52(48,7)8)68-38-15-14-36(25-54)39(53)24-38/h9-16,24,26,30,34,37,41,44,48-49,62H,17-23,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/t37-,41+,44-,48?,49?/m1/s1
• InChIKey: XLSVYIRNANSDHK-PRSPKPGGSA-N
• XLogP: 6.66
• TPSA: 199.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.66
LogP ≤ 5	6.66
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-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 170927433) is (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCC(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)C(C)(C)C)cn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XLSVYIRNANSDHK-PRSPKPGGSA-N. The full InChI is InChI=1S/C52H65ClN8O7S/c1-31-43(69-30-57-31)40-16-9-32(26-55-40)27-56-46(65)41-23-37(62)28-61(41)47(66)44(50(2,3)4)58-42(63)29-67-22-21-60-19-17-34(18-20-60)33-10-12-35(13-11-33)45(64)59-48-51(5,6)49(52(48,7)8)68-38-15-14-36(25-54)39(53)24-38/h9-16,24,26,30,34,37,41,44,48-49,62H,17-23,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/t37-,41+,44-,48?,49?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 981.66 g/mol, XLogP of 6.66, 16 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-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170927433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).