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

C40H64N5O16P — CID 130340547

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

[4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (PubChem CID 130340547) has the molecular formula C40H64N5O16P and a molecular weight of 901.94 g/mol. Its IUPAC name is [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• PubChem CID: 130340547
• Molecular Formula: C40H64N5O16P
• Molecular Weight: 901.94 g/mol
• Exact Mass: 901.41
• IUPAC Name: [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• SMILES: CC(=O)OCCOCCNC(=O)CN(CC(=O)NCCOCCOC(C)=O)[C@H](Cc1ccc(CNC(=O)C2CCC(OP(C)(=O)O)CC2)cc1)C(=O)NCCOCCOC(C)=O
• InChI: InChI=1S/C40H64N5O16P/c1-29(46)58-22-19-55-16-13-41-37(49)27-45(28-38(50)42-14-17-56-20-23-59-30(2)47)36(40(52)43-15-18-57-21-24-60-31(3)48)25-32-5-7-33(8-6-32)26-44-39(51)34-9-11-35(12-10-34)61-62(4,53)54/h5-8,34-36H,9-28H2,1-4H3,(H,41,49)(H,42,50)(H,43,52)(H,44,51)(H,53,54)/t34?,35?,36-/m1/s1
• InChIKey: LBTWKPDMPPAPIV-QAVQJDDCSA-N
• XLogP: -0.01
• TPSA: 272.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.94
LogP ≤ 5	-0.01
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-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The IUPAC name of [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (CID 130340547) is [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

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

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

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

The InChIKey is LBTWKPDMPPAPIV-QAVQJDDCSA-N. The full InChI is InChI=1S/C40H64N5O16P/c1-29(46)58-22-19-55-16-13-41-37(49)27-45(28-38(50)42-14-17-56-20-23-59-30(2)47)36(40(52)43-15-18-57-21-24-60-31(3)48)25-32-5-7-33(8-6-32)26-44-39(51)34-9-11-35(12-10-34)61-62(4,53)54/h5-8,34-36H,9-28H2,1-4H3,(H,41,49)(H,42,50)(H,43,52)(H,44,51)(H,53,54)/t34?,35?,36-/m1/s1.

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

[4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid has a molecular weight of 901.94 g/mol, XLogP of -0.01, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid is sourced from PubChem (CID 130340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).