[4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid

C39H62N5O16P — CID 130340548

About [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid

[4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid (PubChem CID 130340548) has the molecular formula C39H62N5O16P and a molecular weight of 887.92 g/mol. Its IUPAC name is [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid
• PubChem CID: 130340548
• Molecular Formula: C39H62N5O16P
• Molecular Weight: 887.92 g/mol
• Exact Mass: 887.39
• IUPAC Name: [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid
• SMILES: CC(=O)OCCOCCNC(=O)CN(CC(=O)NCCOCCOC(C)=O)C(Cc1ccc(NC(=O)C2CCC(OP(C)(=O)O)CC2)cc1)C(=O)NCCOCCOC(C)=O
• InChI: InChI=1S/C39H62N5O16P/c1-28(45)57-22-19-54-16-13-40-36(48)26-44(27-37(49)41-14-17-55-20-23-58-29(2)46)35(39(51)42-15-18-56-21-24-59-30(3)47)25-31-5-9-33(10-6-31)43-38(50)32-7-11-34(12-8-32)60-61(4,52)53/h5-6,9-10,32,34-35H,7-8,11-27H2,1-4H3,(H,40,48)(H,41,49)(H,42,51)(H,43,50)(H,52,53)
• InChIKey: ABGSPGURKZIJQW-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 272.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.92
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The IUPAC name of [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid (CID 130340548) is [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid.

What is the SMILES notation for [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The canonical SMILES for [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid is CC(=O)OCCOCCNC(=O)CN(CC(=O)NCCOCCOC(C)=O)C(Cc1ccc(NC(=O)C2CCC(OP(C)(=O)O)CC2)cc1)C(=O)NCCOCCOC(C)=O.

What is the InChIKey of [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The InChIKey is ABGSPGURKZIJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N5O16P/c1-28(45)57-22-19-54-16-13-40-36(48)26-44(27-37(49)41-14-17-55-20-23-58-29(2)46)35(39(51)42-15-18-56-21-24-59-30(3)47)25-31-5-9-33(10-6-31)43-38(50)32-7-11-34(12-8-32)60-61(4,52)53/h5-6,9-10,32,34-35H,7-8,11-27H2,1-4H3,(H,40,48)(H,41,49)(H,42,51)(H,43,50)(H,52,53).

What are the key properties of [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid?

[4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid has a molecular weight of 887.92 g/mol, XLogP of 0.32, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid is sourced from PubChem (CID 130340548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).