tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C46H58Cl2F2N4O9 — CID 170674450

About tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170674450) has the molecular formula C46H58Cl2F2N4O9 and a molecular weight of 919.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 170674450
• Molecular Formula: C46H58Cl2F2N4O9
• Molecular Weight: 919.89 g/mol
• Exact Mass: 918.35
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C46H58Cl2F2N4O9/c1-44(2,3)27-37-46(28-51,32-13-12-30(47)26-34(32)49)39(31-9-8-10-33(48)40(31)50)41(54-37)43(57)53-35-14-11-29(25-36(35)58-7)42(56)52-16-18-60-20-22-62-24-23-61-21-19-59-17-15-38(55)63-45(4,5)6/h8-14,25-26,37,39,41,54H,15-24,27H2,1-7H3,(H,52,56)(H,53,57)/t37-,39-,41+,46-/m0/s1
• InChIKey: GKBBBZOUHWCOPP-XKUFNBIASA-N
• XLogP: 7.77
• TPSA: 166.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.89
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170674450) is tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cc(C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is GKBBBZOUHWCOPP-XKUFNBIASA-N. The full InChI is InChI=1S/C46H58Cl2F2N4O9/c1-44(2,3)27-37-46(28-51,32-13-12-30(47)26-34(32)49)39(31-9-8-10-33(48)40(31)50)41(54-37)43(57)53-35-14-11-29(25-36(35)58-7)42(56)52-16-18-60-20-22-62-24-23-61-21-19-59-17-15-38(55)63-45(4,5)6/h8-14,25-26,37,39,41,54H,15-24,27H2,1-7H3,(H,52,56)(H,53,57)/t37-,39-,41+,46-/m0/s1.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 919.89 g/mol, XLogP of 7.77, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170674450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).