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

C40H69N4O12P — CID 157155246

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

[4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid (PubChem CID 157155246) has the molecular formula C40H69N4O12P and a molecular weight of 828.98 g/mol. Its IUPAC name is [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
• PubChem CID: 157155246
• Molecular Formula: C40H69N4O12P
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.46
• IUPAC Name: [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
• SMILES: CCCOCCNC(=O)[C@H](Cc1ccc(CNC(=O)C2CCC(OP(=O)(O)C(C)C)CC2)cc1)N(CC(=O)CCCOCCOC)CC(=O)NCCOCCOC
• InChI: InChI=1S/C40H69N4O12P/c1-6-19-53-22-18-42-40(48)37(44(29-35(45)8-7-20-54-25-23-51-4)30-38(46)41-17-21-55-26-24-52-5)27-32-9-11-33(12-10-32)28-43-39(47)34-13-15-36(16-14-34)56-57(49,50)31(2)3/h9-12,31,34,36-37H,6-8,13-30H2,1-5H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)/t34?,36?,37-/m0/s1
• InChIKey: RUZJSJMZGJFXQA-AQZRMNAYSA-N
• XLogP: 3.02
• TPSA: 200.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	3.02
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

The IUPAC name of [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid (CID 157155246) is [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid.

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

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

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

The InChIKey is RUZJSJMZGJFXQA-AQZRMNAYSA-N. The full InChI is InChI=1S/C40H69N4O12P/c1-6-19-53-22-18-42-40(48)37(44(29-35(45)8-7-20-54-25-23-51-4)30-38(46)41-17-21-55-26-24-52-5)27-32-9-11-33(12-10-32)28-43-39(47)34-13-15-36(16-14-34)56-57(49,50)31(2)3/h9-12,31,34,36-37H,6-8,13-30H2,1-5H3,(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)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid?

[4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid has a molecular weight of 828.98 g/mol, XLogP of 3.02, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 157155246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).