[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate

C44H68N4O12 — CID 129062461

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate (PubChem CID 129062461) has the molecular formula C44H68N4O12 and a molecular weight of 845.04 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
• PubChem CID: 129062461
• Molecular Formula: C44H68N4O12
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.48
• IUPAC Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
• SMILES: CCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCC)C(=O)NC[C@H](C)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
• InChI: InChI=1S/C44H68N4O12/c1-4-54-23-25-56-27-29-58-33-41(50)45-22-12-11-17-39(47-42(51)34-59-30-28-57-26-24-55-5-2)43(52)46-32-35(3)44(53)60-48-40(49)31-38-20-18-37(19-21-38)16-10-9-15-36-13-7-6-8-14-36/h6-8,13-14,18-21,35,39H,4-5,9-12,15-17,22-34H2,1-3H3,(H,45,50)(H,46,52)(H,47,51)(H,48,49)/t35-,39-/m0/s1
• InChIKey: BLWVHMALIXGDEJ-HMIRPBQQSA-N
• XLogP: 3.03
• TPSA: 198.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate?

The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate (CID 129062461) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate.

What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate?

The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate is CCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCC)C(=O)NC[C@H](C)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.

What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate?

The InChIKey is BLWVHMALIXGDEJ-HMIRPBQQSA-N. The full InChI is InChI=1S/C44H68N4O12/c1-4-54-23-25-56-27-29-58-33-41(50)45-22-12-11-17-39(47-42(51)34-59-30-28-57-26-24-55-5-2)43(52)46-32-35(3)44(53)60-48-40(49)31-38-20-18-37(19-21-38)16-10-9-15-36-13-7-6-8-14-36/h6-8,13-14,18-21,35,39H,4-5,9-12,15-17,22-34H2,1-3H3,(H,45,50)(H,46,52)(H,47,51)(H,48,49)/t35-,39-/m0/s1.

What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate?

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate has a molecular weight of 845.04 g/mol, XLogP of 3.03, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 129062461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).