[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid

C40H69N4O13P — CID 157410789

About [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid

[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid (PubChem CID 157410789) has the molecular formula C40H69N4O13P and a molecular weight of 844.98 g/mol. Its IUPAC name is [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
• PubChem CID: 157410789
• Molecular Formula: C40H69N4O13P
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.46
• IUPAC Name: [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
• SMILES: COCCOCCCC(=O)CN(CC(=O)NCCOCCOC)[C@@H](Cc1ccc(CNC(=O)C2CCC(OP(=O)(O)C(C)C)CC2)cc1)C(=O)NCCOCCOC
• InChI: InChI=1S/C40H69N4O13P/c1-31(2)58(49,50)57-36-14-12-34(13-15-36)39(47)43-28-33-10-8-32(9-11-33)27-37(40(48)42-17-20-56-26-23-53-5)44(29-35(45)7-6-18-54-24-21-51-3)30-38(46)41-16-19-55-25-22-52-4/h8-11,31,34,36-37H,6-7,12-30H2,1-5H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)/t34?,36?,37-/m0/s1
• InChIKey: BOGNCNCAHPMPID-AQZRMNAYSA-N
• XLogP: 2.26
• TPSA: 209.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

The IUPAC name of [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid (CID 157410789) is [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid.

What is the SMILES notation for [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

The canonical SMILES for [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid is COCCOCCCC(=O)CN(CC(=O)NCCOCCOC)[C@@H](Cc1ccc(CNC(=O)C2CCC(OP(=O)(O)C(C)C)CC2)cc1)C(=O)NCCOCCOC.

What is the InChIKey of [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

The InChIKey is BOGNCNCAHPMPID-AQZRMNAYSA-N. The full InChI is InChI=1S/C40H69N4O13P/c1-31(2)58(49,50)57-36-14-12-34(13-15-36)39(47)43-28-33-10-8-32(9-11-33)27-37(40(48)42-17-20-56-26-23-53-5)44(29-35(45)7-6-18-54-24-21-51-3)30-38(46)41-16-19-55-25-22-52-4/h8-11,31,34,36-37H,6-7,12-30H2,1-5H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)/t34?,36?,37-/m0/s1.

What are the key properties of [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid has a molecular weight of 844.98 g/mol, XLogP of 2.26, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 157410789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).