[4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate

C62H110N8O32P- — CID 140847435

About [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate

[4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate (PubChem CID 140847435) has the molecular formula C62H110N8O32P- and a molecular weight of 1510.56 g/mol. Its IUPAC name is [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate.

Molecular Properties

• Compound Name: [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate
• PubChem CID: 140847435
• Molecular Formula: C62H110N8O32P-
• Molecular Weight: 1510.56 g/mol
• Exact Mass: 1509.70
• IUPAC Name: [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(NC(=O)C2CCC(OP(=O)([O-])C(C)(C)C)CC2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C62H111N8O32P/c1-36(74)66-48-54(83)51(80)42(33-71)99-59(48)96-28-25-93-22-19-90-16-13-63-45(77)12-11-41(69-57(86)39-7-9-40(10-8-39)102-103(88,89)62(4,5)6)58(87)70(31-46(78)64-14-17-91-20-23-94-26-29-97-60-49(67-37(2)75)55(84)52(81)43(34-72)100-60)32-47(79)65-15-18-92-21-24-95-27-30-98-61-50(68-38(3)76)56(85)53(82)44(35-73)101-61/h39-44,48-56,59-61,71-73,80-85H,7-35H2,1-6H3,(H,63,77)(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,86)(H,88,89)/p-1
• InChIKey: MDPOVAHGQJOROI-UHFFFAOYSA-M
• XLogP: -8.66
• TPSA: 566.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.56
LogP ≤ 5	-8.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate?

The IUPAC name of [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate (CID 140847435) is [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate.

What is the SMILES notation for [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate?

The canonical SMILES for [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate is CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(NC(=O)C2CCC(OP(=O)([O-])C(C)(C)C)CC2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate?

The InChIKey is MDPOVAHGQJOROI-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H111N8O32P/c1-36(74)66-48-54(83)51(80)42(33-71)99-59(48)96-28-25-93-22-19-90-16-13-63-45(77)12-11-41(69-57(86)39-7-9-40(10-8-39)102-103(88,89)62(4,5)6)58(87)70(31-46(78)64-14-17-91-20-23-94-26-29-97-60-49(67-37(2)75)55(84)52(81)43(34-72)100-60)32-47(79)65-15-18-92-21-24-95-27-30-98-61-50(68-38(3)76)56(85)53(82)44(35-73)101-61/h39-44,48-56,59-61,71-73,80-85H,7-35H2,1-6H3,(H,63,77)(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,86)(H,88,89)/p-1.

What are the key properties of [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate?

[4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate has a molecular weight of 1510.56 g/mol, XLogP of -8.66, 48 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-1-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]oxy-tert-butylphosphinate is sourced from PubChem (CID 140847435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).