[[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

C91H172N6O30 — CID 170364230

About [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

[[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate (PubChem CID 170364230) has the molecular formula C91H172N6O30 and a molecular weight of 1830.39 g/mol. Its IUPAC name is [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate.

Molecular Properties

• Compound Name: [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• PubChem CID: 170364230
• Molecular Formula: C91H172N6O30
• Molecular Weight: 1830.39 g/mol
• Exact Mass: 1829.21
• IUPAC Name: [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCC(=O)N[C@@H](CCCNOC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)C(=O)N(CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C91H172N6O30/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-55-118-67-69(119-56-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-123-91(115)94-52-61-117-63-62-116-60-48-76(103)96-70(44-41-51-95-127-77(104)47-35-40-59-122-90-86(113)83(110)80(107)73(66-100)126-90)87(114)97(53-42-49-92-74(101)45-33-38-57-120-88-84(111)81(108)78(105)71(64-98)124-88)54-43-50-93-75(102)46-34-39-58-121-89-85(112)82(109)79(106)72(65-99)125-89/h69-73,78-86,88-90,95,98-100,105-113H,3-68H2,1-2H3,(H,92,101)(H,93,102)(H,94,115)(H,96,103)/t69?,70-,71?,72?,73?,78?,79?,80?,81?,82?,83?,84?,85?,86?,88?,89?,90?/m0/s1
• InChIKey: AJLUUUMQFDFIDH-IZHFJNAESA-N
• XLogP: 6.18
• TPSA: 519.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 84
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.39
LogP ≤ 5	6.18
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate?

The IUPAC name of [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate (CID 170364230) is [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate.

What is the SMILES notation for [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate?

The canonical SMILES for [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCC(=O)N[C@@H](CCCNOC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)C(=O)N(CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate?

The InChIKey is AJLUUUMQFDFIDH-IZHFJNAESA-N. The full InChI is InChI=1S/C91H172N6O30/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-55-118-67-69(119-56-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-123-91(115)94-52-61-117-63-62-116-60-48-76(103)96-70(44-41-51-95-127-77(104)47-35-40-59-122-90-86(113)83(110)80(107)73(66-100)126-90)87(114)97(53-42-49-92-74(101)45-33-38-57-120-88-84(111)81(108)78(105)71(64-98)124-88)54-43-50-93-75(102)46-34-39-58-121-89-85(112)82(109)79(106)72(65-99)125-89/h69-73,78-86,88-90,95,98-100,105-113H,3-68H2,1-2H3,(H,92,101)(H,93,102)(H,94,115)(H,96,103)/t69?,70-,71?,72?,73?,78?,79?,80?,81?,82?,83?,84?,85?,86?,88?,89?,90?/m0/s1.

What are the key properties of [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate?

[[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate has a molecular weight of 1830.39 g/mol, XLogP of 6.18, 84 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate is sourced from PubChem (CID 170364230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).