2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate

C46H87N5O24P2 — CID 159721464

About 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate

2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate (PubChem CID 159721464) has the molecular formula C46H87N5O24P2 and a molecular weight of 1156.16 g/mol. Its IUPAC name is 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate
• PubChem CID: 159721464
• Molecular Formula: C46H87N5O24P2
• Molecular Weight: 1156.16 g/mol
• Exact Mass: 1155.52
• IUPAC Name: 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate
• SMILES: CC(=O)CCCNNC(=O)OCCOCCOCCOC(=O)CCCCCCOP(=O)(O)OCCCCC(=O)NCC(C)CNC(=O)CCCCOP(=O)(O)OCCCCCNC(=O)OCCOCCOCCOC(=O)O
• InChI: InChI=1S/C46H87N5O24P2/c1-39(38-49-42(54)17-8-13-24-75-77(62,63)73-22-11-5-9-19-47-44(56)69-34-30-65-27-28-67-32-36-71-46(58)59)37-48-41(53)16-7-12-23-74-76(60,61)72-21-10-4-3-6-18-43(55)68-33-29-64-25-26-66-31-35-70-45(57)51-50-20-14-15-40(2)52/h39,50H,3-38H2,1-2H3,(H,47,56)(H,48,53)(H,49,54)(H,51,57)(H,58,59)(H,60,61)(H,62,63)
• InChIKey: IDMVJFOZIZMYGJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 385.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.16
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate?

The IUPAC name of 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate (CID 159721464) is 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate.

What is the SMILES notation for 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate?

The canonical SMILES for 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate is CC(=O)CCCNNC(=O)OCCOCCOCCOC(=O)CCCCCCOP(=O)(O)OCCCCC(=O)NCC(C)CNC(=O)CCCCOP(=O)(O)OCCCCCNC(=O)OCCOCCOCCOC(=O)O.

What is the InChIKey of 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate?

The InChIKey is IDMVJFOZIZMYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N5O24P2/c1-39(38-49-42(54)17-8-13-24-75-77(62,63)73-22-11-5-9-19-47-44(56)69-34-30-65-27-28-67-32-36-71-46(58)59)37-48-41(53)16-7-12-23-74-76(60,61)72-21-10-4-3-6-18-43(55)68-33-29-64-25-26-66-31-35-70-45(57)51-50-20-14-15-40(2)52/h39,50H,3-38H2,1-2H3,(H,47,56)(H,48,53)(H,49,54)(H,51,57)(H,58,59)(H,60,61)(H,62,63).

What are the key properties of 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate?

2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate has a molecular weight of 1156.16 g/mol, XLogP of 4.21, 54 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4-oxopentylamino)carbamoyloxy]ethoxy]ethoxy]ethyl 7-[[5-[[3-[5-[5-[2-[2-(2-carboxyoxyethoxy)ethoxy]ethoxycarbonylamino]pentoxy-hydroxyphosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]-hydroxyphosphoryl]oxyheptanoate is sourced from PubChem (CID 159721464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).