2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid

C61H111N8O33P — CID 157297167

About 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid

2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid (PubChem CID 157297167) has the molecular formula C61H111N8O33P and a molecular weight of 1515.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid
• PubChem CID: 157297167
• Molecular Formula: C61H111N8O33P
• Molecular Weight: 1515.56 g/mol
• Exact Mass: 1514.70
• IUPAC Name: 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOCCOCCOCCOP(=O)(O)C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C61H111N8O33P/c1-36(73)65-47-53(82)50(79)41(33-70)100-58(47)96-29-25-90-16-12-62-44(76)9-7-39(56(85)63-13-17-91-26-30-97-59-48(66-37(2)74)54(83)51(80)42(34-71)101-59)68-45(77)10-8-40(57(86)64-14-18-92-27-31-98-60-49(67-38(3)75)55(84)52(81)43(35-72)102-60)69-46(78)11-15-89-19-20-93-21-22-94-23-24-95-28-32-99-103(87,88)61(4,5)6/h39-43,47-55,58-60,70-72,79-84H,7-35H2,1-6H3,(H,62,76)(H,63,85)(H,64,86)(H,65,73)(H,66,74)(H,67,75)(H,68,77)(H,69,78)(H,87,88)
• InChIKey: AIXJIOLKLVYKRF-UHFFFAOYSA-N
• XLogP: -8.75
• TPSA: 581.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.56
LogP ≤ 5	-8.75
H-Bond Donors ≤ 5	18
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 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid?

The IUPAC name of 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid (CID 157297167) is 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid.

What is the SMILES notation for 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid?

The canonical SMILES for 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOCCOCCOCCOP(=O)(O)C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid?

The InChIKey is AIXJIOLKLVYKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H111N8O33P/c1-36(73)65-47-53(82)50(79)41(33-70)100-58(47)96-29-25-90-16-12-62-44(76)9-7-39(56(85)63-13-17-91-26-30-97-59-48(66-37(2)74)54(83)51(80)42(34-71)101-59)68-45(77)10-8-40(57(86)64-14-18-92-27-31-98-60-49(67-38(3)75)55(84)52(81)43(35-72)102-60)69-46(78)11-15-89-19-20-93-21-22-94-23-24-95-28-32-99-103(87,88)61(4,5)6/h39-43,47-55,58-60,70-72,79-84H,7-35H2,1-6H3,(H,62,76)(H,63,85)(H,64,86)(H,65,73)(H,66,74)(H,67,75)(H,68,77)(H,69,78)(H,87,88).

What are the key properties of 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid?

2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid has a molecular weight of 1515.56 g/mol, XLogP of -8.75, 53 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy-tert-butylphosphinic acid is sourced from PubChem (CID 157297167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).