2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

C43H85N4O12PS — CID 53476436

About 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 53476436) has the molecular formula C43H85N4O12PS and a molecular weight of 913.21 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 53476436
• Molecular Formula: C43H85N4O12PS
• Molecular Weight: 913.21 g/mol
• Exact Mass: 912.56
• IUPAC Name: 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: CCCCCCCCCCNC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
• InChI: InChI=1S/C43H85N4O12PS/c1-4-7-10-13-15-17-19-22-25-45-42(50)58-35-38(59-43(51)46-26-23-20-18-16-14-11-8-5-2)36-61-37-39(47-40(48)24-21-12-9-6-3)41(49)44-27-28-55-29-30-56-31-32-57-33-34-60(52,53)54/h38-39H,4-37H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)(H,47,48)(H2,52,53,54)/t38-,39+/m1/s1
• InChIKey: KTMZNCMWJWOOMA-RGULYWFUSA-N
• XLogP: 7.62
• TPSA: 220.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.21
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 53476436) is 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is CCCCCCCCCCNC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC.

What is the InChIKey of 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is KTMZNCMWJWOOMA-RGULYWFUSA-N. The full InChI is InChI=1S/C43H85N4O12PS/c1-4-7-10-13-15-17-19-22-25-45-42(50)58-35-38(59-43(51)46-26-23-20-18-16-14-11-8-5-2)36-61-37-39(47-40(48)24-21-12-9-6-3)41(49)44-27-28-55-29-30-56-31-32-57-33-34-60(52,53)54/h38-39H,4-37H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)(H,47,48)(H2,52,53,54)/t38-,39+/m1/s1.

What are the key properties of 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 913.21 g/mol, XLogP of 7.62, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 53476436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).