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

C34H61N8O13P — CID 126761995

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

[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (PubChem CID 126761995) has the molecular formula C34H61N8O13P and a molecular weight of 820.88 g/mol. Its IUPAC name is [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• PubChem CID: 126761995
• Molecular Formula: C34H61N8O13P
• Molecular Weight: 820.88 g/mol
• Exact Mass: 820.41
• IUPAC Name: [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• SMILES: CP(=O)(O)OC1CCC(C(=O)NCc2ccc(C[C@H](C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc2)CC1
• InChI: InChI=1S/C34H61N8O13P/c1-56(47,48)55-29-8-6-28(7-9-29)33(45)41-23-27-4-2-26(3-5-27)22-30(34(46)40-12-15-51-18-21-54-37)42(24-31(43)38-10-13-49-16-19-52-35)25-32(44)39-11-14-50-17-20-53-36/h2-5,28-30H,6-25,35-37H2,1H3,(H,38,43)(H,39,44)(H,40,46)(H,41,45)(H,47,48)/t28?,29?,30-/m1/s1
• InChIKey: VDGIIZLRAYVQSF-QGVFFIPKSA-N
• XLogP: -2.02
• TPSA: 299.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.88
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The IUPAC name of [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (CID 126761995) is [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

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

The canonical SMILES for [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid is CP(=O)(O)OC1CCC(C(=O)NCc2ccc(C[C@H](C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc2)CC1.

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

The InChIKey is VDGIIZLRAYVQSF-QGVFFIPKSA-N. The full InChI is InChI=1S/C34H61N8O13P/c1-56(47,48)55-29-8-6-28(7-9-29)33(45)41-23-27-4-2-26(3-5-27)22-30(34(46)40-12-15-51-18-21-54-37)42(24-31(43)38-10-13-49-16-19-52-35)25-32(44)39-11-14-50-17-20-53-36/h2-5,28-30H,6-25,35-37H2,1H3,(H,38,43)(H,39,44)(H,40,46)(H,41,45)(H,47,48)/t28?,29?,30-/m1/s1.

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

[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid has a molecular weight of 820.88 g/mol, XLogP of -2.02, 31 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid is sourced from PubChem (CID 126761995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).