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

C50H88N8O30P- — CID 146953833

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

2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate (PubChem CID 146953833) has the molecular formula C50H88N8O30P- and a molecular weight of 1312.25 g/mol. Its IUPAC name is 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate.

Molecular Properties

• Compound Name: 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate
• PubChem CID: 146953833
• Molecular Formula: C50H88N8O30P-
• Molecular Weight: 1312.25 g/mol
• Exact Mass: 1311.53
• IUPAC Name: 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)C(NC(=O)CCOCCOP(C)(=O)[O-])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/C50H89N8O30P/c1-26(62)54-35-42(70)39(67)30(23-59)86-48(35)82-19-15-79-12-8-51-33(65)6-5-29(45(73)52-9-13-80-16-20-83-49-36(55-27(2)63)43(71)40(68)31(24-60)87-49)57-47(75)38(58-34(66)7-11-78-18-22-85-89(4,76)77)46(74)53-10-14-81-17-21-84-50-37(56-28(3)64)44(72)41(69)32(25-61)88-50/h29-32,35-44,48-50,59-61,67-72H,5-25H2,1-4H3,(H,51,65)(H,52,73)(H,53,74)(H,54,62)(H,55,63)(H,56,64)(H,57,75)(H,58,66)(H,76,77)/p-1
• InChIKey: AJFYXDMRLRURQI-UHFFFAOYSA-M
• XLogP: -11.38
• TPSA: 556.53 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.25
LogP ≤ 5	-11.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate?

The IUPAC name of 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate (CID 146953833) is 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate.

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

The canonical SMILES for 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)C(NC(=O)CCOCCOP(C)(=O)[O-])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-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate?

The InChIKey is AJFYXDMRLRURQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H89N8O30P/c1-26(62)54-35-42(70)39(67)30(23-59)86-48(35)82-19-15-79-12-8-51-33(65)6-5-29(45(73)52-9-13-80-16-20-83-49-36(55-27(2)63)43(71)40(68)31(24-60)87-49)57-47(75)38(58-34(66)7-11-78-18-22-85-89(4,76)77)46(74)53-10-14-81-17-21-84-50-37(56-28(3)64)44(72)41(69)32(25-61)88-50/h29-32,35-44,48-50,59-61,67-72H,5-25H2,1-4H3,(H,51,65)(H,52,73)(H,53,74)(H,54,62)(H,55,63)(H,56,64)(H,57,75)(H,58,66)(H,76,77)/p-1.

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

2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate has a molecular weight of 1312.25 g/mol, XLogP of -11.38, 42 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,3-dioxopropan-2-yl]amino]-3-oxopropoxy]ethoxy-methylphosphinate is sourced from PubChem (CID 146953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).