(2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide

C43H64N4O11 — CID 154241917

About (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 154241917) has the molecular formula C43H64N4O11 and a molecular weight of 813.00 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 154241917
• Molecular Formula: C43H64N4O11
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.46
• IUPAC Name: (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide
• SMILES: COCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOC)C(=O)N1CCC[C@H]1C(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
• InChI: InChI=1S/C43H64N4O11/c1-53-23-25-55-27-29-57-32-40(49)44-21-9-8-15-37(45-41(50)33-58-30-28-56-26-24-54-2)43(52)47-22-10-16-38(47)42(51)46-39(48)31-36-19-17-35(18-20-36)14-7-6-13-34-11-4-3-5-12-34/h3-5,11-12,17-20,37-38H,6-10,13-16,21-33H2,1-2H3,(H,44,49)(H,45,50)(H,46,48,51)/t37-,38-/m0/s1
• InChIKey: VVYZQHRMYIIWDS-UWXQCODUSA-N
• XLogP: 2.56
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.00
LogP ≤ 5	2.56
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 (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide (CID 154241917) is (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide is COCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOC)C(=O)N1CCC[C@H]1C(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1.

What is the InChIKey of (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VVYZQHRMYIIWDS-UWXQCODUSA-N. The full InChI is InChI=1S/C43H64N4O11/c1-53-23-25-55-27-29-57-32-40(49)44-21-9-8-15-37(45-41(50)33-58-30-28-56-26-24-54-2)43(52)47-22-10-16-38(47)42(51)46-39(48)31-36-19-17-35(18-20-36)14-7-6-13-34-11-4-3-5-12-34/h3-5,11-12,17-20,37-38H,6-10,13-16,21-33H2,1-2H3,(H,44,49)(H,45,50)(H,46,48,51)/t37-,38-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 813.00 g/mol, XLogP of 2.56, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154241917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).