2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide

C114H198N10O59P2S-2 — CID 158904642

About 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide

2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide (PubChem CID 158904642) has the molecular formula C114H198N10O59P2S-2 and a molecular weight of 2746.86 g/mol. Its IUPAC name is 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide.

Molecular Properties

• Compound Name: 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide
• PubChem CID: 158904642
• Molecular Formula: C114H198N10O59P2S-2
• Molecular Weight: 2746.86 g/mol
• Exact Mass: 2745.20
• IUPAC Name: 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide
• SMILES: CC(=O)NC1C(OCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP(=O)([O-])C(C)C)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP([O-])(=S)C(C)C)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C57H100N5O30P.C57H100N5O29PS/c1-32(2)93(80,81)89-28-24-85-20-16-45(73)62-38(40(71)11-8-19-84-23-27-88-57-48(60-35(5)68)54(79)51(76)43(31-65)92-57)14-15-44(72)61-37(39(70)10-7-18-83-22-26-87-56-47(59-34(4)67)53(78)50(75)42(30-64)91-56)13-12-36(69)9-6-17-82-21-25-86-55-46(58-33(3)66)52(77)49(74)41(29-63)90-55;1-32(2)92(80,93)88-28-24-84-20-16-45(73)62-38(40(71)11-8-19-83-23-27-87-57-48(60-35(5)68)54(79)51(76)43(31-65)91-57)14-15-44(72)61-37(39(70)10-7-18-82-22-26-86-56-47(59-34(4)67)53(78)50(75)42(30-64)90-56)13-12-36(69)9-6-17-81-21-25-85-55-46(58-33(3)66)52(77)49(74)41(29-63)89-55/h32,37-38,41-43,46-57,63-65,74-79H,6-31H2,1-5H3,(H,58,66)(H,59,67)(H,60,68)(H,61,72)(H,62,73)(H,80,81);32,37-38,41-43,46-57,63-65,74-79H,6-31H2,1-5H3,(H,58,66)(H,59,67)(H,60,68)(H,61,72)(H,62,73)(H,80,93)/p-2
• InChIKey: JFWUYRYIQDOPEN-UHFFFAOYSA-L
• XLogP: -12.12
• TPSA: 1023.81 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 60
• Rotatable Bonds: 96
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2746.86
LogP ≤ 5	-12.12
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	60

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-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide?

The IUPAC name of 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide (CID 158904642) is 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide.

What is the SMILES notation for 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide?

The canonical SMILES for 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide is CC(=O)NC1C(OCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP(=O)([O-])C(C)C)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CC(=O)NC1C(OCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP([O-])(=S)C(C)C)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide?

The InChIKey is JFWUYRYIQDOPEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C57H100N5O30P.C57H100N5O29PS/c1-32(2)93(80,81)89-28-24-85-20-16-45(73)62-38(40(71)11-8-19-84-23-27-88-57-48(60-35(5)68)54(79)51(76)43(31-65)92-57)14-15-44(72)61-37(39(70)10-7-18-83-22-26-87-56-47(59-34(4)67)53(78)50(75)42(30-64)91-56)13-12-36(69)9-6-17-82-21-25-86-55-46(58-33(3)66)52(77)49(74)41(29-63)90-55;1-32(2)92(80,93)88-28-24-84-20-16-45(73)62-38(40(71)11-8-19-83-23-27-87-57-48(60-35(5)68)54(79)51(76)43(31-65)91-57)14-15-44(72)61-37(39(70)10-7-18-82-22-26-86-56-47(59-34(4)67)53(78)50(75)42(30-64)90-56)13-12-36(69)9-6-17-81-21-25-85-55-46(58-33(3)66)52(77)49(74)41(29-63)89-55/h32,37-38,41-43,46-57,63-65,74-79H,6-31H2,1-5H3,(H,58,66)(H,59,67)(H,60,68)(H,61,72)(H,62,73)(H,80,81);32,37-38,41-43,46-57,63-65,74-79H,6-31H2,1-5H3,(H,58,66)(H,59,67)(H,60,68)(H,61,72)(H,62,73)(H,80,93)/p-2.

What are the key properties of 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide?

2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide has a molecular weight of 2746.86 g/mol, XLogP of -12.12, 96 rotatable bonds, 28 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]amino]-1,5-dioxooctan-4-yl]amino]-3-oxopropoxy]ethoxy-propan-2-ylphosphinate;8-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-N-[1,11-bis[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-4,8-dioxoundecan-5-yl]-4-[3-[2-[oxido(propan-2-yl)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxooctanamide is sourced from PubChem (CID 158904642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).