(2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H62ClN5O7S — CID 148614590

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

(2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 148614590) has the molecular formula C51H62ClN5O7S and a molecular weight of 924.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 148614590
• Molecular Formula: C51H62ClN5O7S
• Molecular Weight: 924.60 g/mol
• Exact Mass: 923.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)COCCCCCCc1ccc(C(=O)CC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C51H62ClN5O7S/c1-7-41(48(62)57-29-38(58)24-42(57)47(61)54-28-34-15-19-36(20-16-34)46-32(2)55-31-65-46)56-45(60)30-63-23-11-9-8-10-12-33-13-17-35(18-14-33)43(59)26-44-50(3,4)49(51(44,5)6)64-39-22-21-37(27-53)40(52)25-39/h13-22,25,31,38,41-42,44,49,58H,7-12,23-24,26,28-30H2,1-6H3,(H,54,61)(H,56,60)/t38-,41+,42+,44?,49?/m1/s1
• InChIKey: NFAUCHJTNQJYBA-XREJWAKLSA-N
• XLogP: 8.64
• TPSA: 170.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.60
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 148614590) is (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)COCCCCCCc1ccc(C(=O)CC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.

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

The InChIKey is NFAUCHJTNQJYBA-XREJWAKLSA-N. The full InChI is InChI=1S/C51H62ClN5O7S/c1-7-41(48(62)57-29-38(58)24-42(57)47(61)54-28-34-15-19-36(20-16-34)46-32(2)55-31-65-46)56-45(60)30-63-23-11-9-8-10-12-33-13-17-35(18-14-33)43(59)26-44-50(3,4)49(51(44,5)6)64-39-22-21-37(27-53)40(52)25-39/h13-22,25,31,38,41-42,44,49,58H,7-12,23-24,26,28-30H2,1-6H3,(H,54,61)(H,56,60)/t38-,41+,42+,44?,49?/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 924.60 g/mol, XLogP of 8.64, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 148614590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).