[(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate

C53H95N9O31P- — CID 177273573

About [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate

[(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate (PubChem CID 177273573) has the molecular formula C53H95N9O31P- and a molecular weight of 1385.35 g/mol. Its IUPAC name is [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate
• PubChem CID: 177273573
• Molecular Formula: C53H95N9O31P-
• Molecular Weight: 1385.35 g/mol
• Exact Mass: 1384.59
• IUPAC Name: [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)NC[C@H](O)COP(=O)([O-])O)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C53H96N9O31P/c1-30(66)58-42-48(78)45(75)34(26-63)91-51(42)87-19-16-84-13-8-54-38(71)23-61(24-39(72)55-9-14-85-17-20-88-52-43(59-31(2)67)49(79)46(76)35(27-64)92-52)11-5-12-62(41(74)7-4-6-37(70)57-22-33(69)29-90-94(81,82)83)25-40(73)56-10-15-86-18-21-89-53-44(60-32(3)68)50(80)47(77)36(28-65)93-53/h33-36,42-53,63-65,69,75-80H,4-29H2,1-3H3,(H,54,71)(H,55,72)(H,56,73)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H2,81,82,83)/p-1/t33-,34?,35?,36?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?/m0/s1
• InChIKey: SUMOMWQKQUYBDQ-LOXUTHJHSA-M
• XLogP: -12.09
• TPSA: 582.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.35
LogP ≤ 5	-12.09
H-Bond Donors ≤ 5	18
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 [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate?

The IUPAC name of [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate (CID 177273573) is [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate?

The canonical SMILES for [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate is CC(=O)NC1C(OCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)NC[C@H](O)COP(=O)([O-])O)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate?

The InChIKey is SUMOMWQKQUYBDQ-LOXUTHJHSA-M. The full InChI is InChI=1S/C53H96N9O31P/c1-30(66)58-42-48(78)45(75)34(26-63)91-51(42)87-19-16-84-13-8-54-38(71)23-61(24-39(72)55-9-14-85-17-20-88-52-43(59-31(2)67)49(79)46(76)35(27-64)92-52)11-5-12-62(41(74)7-4-6-37(70)57-22-33(69)29-90-94(81,82)83)25-40(73)56-10-15-86-18-21-89-53-44(60-32(3)68)50(80)47(77)36(28-65)93-53/h33-36,42-53,63-65,69,75-80H,4-29H2,1-3H3,(H,54,71)(H,55,72)(H,56,73)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H2,81,82,83)/p-1/t33-,34?,35?,36?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?/m0/s1.

What are the key properties of [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate?

[(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate has a molecular weight of 1385.35 g/mol, XLogP of -12.09, 46 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[5-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-5-oxopentanoyl]amino]-2-hydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 177273573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).