N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide

C58H105N9O29PS- — CID 177273579

About N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide

N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide (PubChem CID 177273579) has the molecular formula C58H105N9O29PS- and a molecular weight of 1455.55 g/mol. Its IUPAC name is N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide
• PubChem CID: 177273579
• Molecular Formula: C58H105N9O29PS-
• Molecular Weight: 1455.55 g/mol
• Exact Mass: 1454.65
• IUPAC Name: N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide
• SMILES: CC(=O)NC1C(CCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)NC[C@H](O)COP([O-])(=S)OC(C)(C)C)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C58H106N9O29PS/c1-34(71)63-47-38(93-39(30-68)50(80)53(47)83)10-8-18-87-19-13-59-43(76)27-66(28-44(77)60-14-20-88-22-24-90-56-48(64-35(2)72)54(84)51(81)40(31-69)94-56)16-9-17-67(46(79)12-7-11-42(75)62-26-37(74)33-92-97(86,98)96-58(4,5)6)29-45(78)61-15-21-89-23-25-91-57-49(65-36(3)73)55(85)52(82)41(32-70)95-57/h37-41,47-57,68-70,74,80-85H,7-33H2,1-6H3,(H,59,76)(H,60,77)(H,61,78)(H,62,75)(H,63,71)(H,64,72)(H,65,73)(H,86,98)/p-1/t37-,38?,39?,40?,41?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,97?/m0/s1
• InChIKey: SQMNFAGFRNSGRU-HORIVMFESA-M
• XLogP: -9.34
• TPSA: 544.91 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.55
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

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 N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide?

The IUPAC name of N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide (CID 177273579) is N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide.

What is the SMILES notation for N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide?

The canonical SMILES for N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide is CC(=O)NC1C(CCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)NC[C@H](O)COP([O-])(=S)OC(C)(C)C)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide?

The InChIKey is SQMNFAGFRNSGRU-HORIVMFESA-M. The full InChI is InChI=1S/C58H106N9O29PS/c1-34(71)63-47-38(93-39(30-68)50(80)53(47)83)10-8-18-87-19-13-59-43(76)27-66(28-44(77)60-14-20-88-22-24-90-56-48(64-35(2)72)54(84)51(81)40(31-69)94-56)16-9-17-67(46(79)12-7-11-42(75)62-26-37(74)33-92-97(86,98)96-58(4,5)6)29-45(78)61-15-21-89-23-25-91-57-49(65-36(3)73)55(85)52(82)41(32-70)95-57/h37-41,47-57,68-70,74,80-85H,7-33H2,1-6H3,(H,59,76)(H,60,77)(H,61,78)(H,62,75)(H,63,71)(H,64,72)(H,65,73)(H,86,98)/p-1/t37-,38?,39?,40?,41?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,97?/m0/s1.

What are the key properties of N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide?

N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide has a molecular weight of 1455.55 g/mol, XLogP of -9.34, 47 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N'-[3-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]ethylamino]-2-oxoethyl]amino]propyl]-N-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy-oxidophosphinothioyl]oxypropyl]pentanediamide is sourced from PubChem (CID 177273579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).