(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C40H53ClN4O9 — CID 122429165

About (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 122429165) has the molecular formula C40H53ClN4O9 and a molecular weight of 769.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 122429165
• Molecular Formula: C40H53ClN4O9
• Molecular Weight: 769.34 g/mol
• Exact Mass: 768.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC1(C)C(NC(=O)c2ccc(OCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)O)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C40H53ClN4O9/c1-38(2,3)32(34(49)45-22-26(46)19-30(45)35(50)51)43-31(47)23-52-17-9-8-10-18-53-27-14-11-24(12-15-27)33(48)44-36-39(4,5)37(40(36,6)7)54-28-16-13-25(21-42)29(41)20-28/h11-16,20,26,30,32,36-37,46H,8-10,17-19,22-23H2,1-7H3,(H,43,47)(H,44,48)(H,50,51)/t26-,30+,32-,36?,37?/m1/s1
• InChIKey: MGRYQDDAAPLHCY-AZYFVFAPSA-N
• XLogP: 4.97
• TPSA: 187.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.34
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 122429165) is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC1(C)C(NC(=O)c2ccc(OCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)O)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is MGRYQDDAAPLHCY-AZYFVFAPSA-N. The full InChI is InChI=1S/C40H53ClN4O9/c1-38(2,3)32(34(49)45-22-26(46)19-30(45)35(50)51)43-31(47)23-52-17-9-8-10-18-53-27-14-11-24(12-15-27)33(48)44-36-39(4,5)37(40(36,6)7)54-28-16-13-25(21-42)29(41)20-28/h11-16,20,26,30,32,36-37,46H,8-10,17-19,22-23H2,1-7H3,(H,43,47)(H,44,48)(H,50,51)/t26-,30+,32-,36?,37?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 769.34 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122429165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).