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

C52H65ClN8O8S — CID 146371815

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

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146371815) has the molecular formula C52H65ClN8O8S and a molecular weight of 997.66 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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146371815
• Molecular Formula: C52H65ClN8O8S
• Molecular Weight: 997.66 g/mol
• Exact Mass: 996.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)C(C)(C)O)cc1
• InChI: InChI=1S/C52H65ClN8O8S/c1-31(33-9-11-34(12-10-33)43-32(2)55-30-70-43)56-46(65)41-25-38(62)28-61(41)47(66)44(52(7,8)67)57-42(63)29-68-24-23-59-19-21-60(22-20-59)37-16-13-35(14-17-37)45(64)58-48-50(3,4)49(51(48,5)6)69-39-18-15-36(27-54)40(53)26-39/h9-18,26,30-31,38,41,44,48-49,62,67H,19-25,28-29H2,1-8H3,(H,56,65)(H,57,63)(H,58,64)/t31-,38+,41-,44+,48?,49?/m0/s1
• InChIKey: OPIJWQBNZJRQRD-LNBUSFKFSA-N
• XLogP: 5.49
• TPSA: 209.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.66
LogP ≤ 5	5.49
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-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146371815) is (2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)C(C)(C)O)cc1.

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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OPIJWQBNZJRQRD-LNBUSFKFSA-N. The full InChI is InChI=1S/C52H65ClN8O8S/c1-31(33-9-11-34(12-10-33)43-32(2)55-30-70-43)56-46(65)41-25-38(62)28-61(41)47(66)44(52(7,8)67)57-42(63)29-68-24-23-59-19-21-60(22-20-59)37-16-13-35(14-17-37)45(64)58-48-50(3,4)49(51(48,5)6)69-39-18-15-36(27-54)40(53)26-39/h9-18,26,30-31,38,41,44,48-49,62,67H,19-25,28-29H2,1-8H3,(H,56,65)(H,57,63)(H,58,64)/t31-,38+,41-,44+,48?,49?/m0/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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 997.66 g/mol, XLogP of 5.49, 17 rotatable bonds, 5 hydrogen bond donors, and 13 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]piperazin-1-yl]ethoxy]acetyl]amino]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146371815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).