(2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C52H67ClN4O8 — CID 159667932

About (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 159667932) has the molecular formula C52H67ClN4O8 and a molecular weight of 911.58 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 159667932
• Molecular Formula: C52H67ClN4O8
• Molecular Weight: 911.58 g/mol
• Exact Mass: 910.46
• IUPAC Name: (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3ccc(OCCOCCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C52H67ClN4O8/c1-11-32(3)44(58)55-43(50(4,5)6)47(61)57-25-15-18-40(57)46(60)54-42-38-17-14-13-16-35(38)30-41(42)64-29-27-62-26-28-63-36-22-20-34(21-23-36)45(59)56-48-51(7,8)49(52(48,9)10)65-37-24-19-33(12-2)39(53)31-37/h2,13-14,16-17,19-24,31-32,40-43,48-49H,11,15,18,25-30H2,1,3-10H3,(H,54,60)(H,55,58)(H,56,59)/t32-,40+,41-,42+,43-,48?,49?/m1/s1
• InChIKey: MTQOWDFYHYIOCR-CCRMLEOPSA-N
• XLogP: 7.70
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.58
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 159667932) is (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3ccc(OCCOCCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)cc3)C2(C)C)cc1Cl.

What is the InChIKey of (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MTQOWDFYHYIOCR-CCRMLEOPSA-N. The full InChI is InChI=1S/C52H67ClN4O8/c1-11-32(3)44(58)55-43(50(4,5)6)47(61)57-25-15-18-40(57)46(60)54-42-38-17-14-13-16-35(38)30-41(42)64-29-27-62-26-28-63-36-22-20-34(21-23-36)45(59)56-48-51(7,8)49(52(48,9)10)65-37-24-19-33(12-2)39(53)31-37/h2,13-14,16-17,19-24,31-32,40-43,48-49H,11,15,18,25-30H2,1,3-10H3,(H,54,60)(H,55,58)(H,56,59)/t32-,40+,41-,42+,43-,48?,49?/m1/s1.

What are the key properties of (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 911.58 g/mol, XLogP of 7.70, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,2R)-2-[2-[2-[4-[[3-(3-chloro-4-ethynylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159667932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).