N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide

C79H144N8O28 — CID 174116813

About N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide

N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide (PubChem CID 174116813) has the molecular formula C79H144N8O28 and a molecular weight of 1654.05 g/mol. Its IUPAC name is N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide
• PubChem CID: 174116813
• Molecular Formula: C79H144N8O28
• Molecular Weight: 1654.05 g/mol
• Exact Mass: 1653.01
• IUPAC Name: N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide
• SMILES: C[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(C)(C)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)NC(=O)CCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C
• InChI: InChI=1S/C79H144N8O28/c1-53-69(100)72(103)58(46-88)113-75(53)109-39-18-14-24-61(92)80-32-21-35-83-64(95)28-29-67(98)86-79(50-106-38-17-12-10-8-7-9-11-13-27-68(99)87-45-57(91)44-56(87)49-112-78(4,5)6,51-107-42-30-65(96)84-36-22-33-81-62(93)25-15-19-40-110-76-54(2)70(101)73(104)59(47-89)114-76)52-108-43-31-66(97)85-37-23-34-82-63(94)26-16-20-41-111-77-55(3)71(102)74(105)60(48-90)115-77/h53-60,69-77,88-91,100-105H,7-52H2,1-6H3,(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)/t53-,54-,55-,56-,57+,58?,59?,60?,69?,70?,71?,72-,73-,74-,75+,76+,77+,79?/m0/s1
• InChIKey: SCBDAMQQCMHTHP-ZLOPCWEHSA-N
• XLogP: -0.61
• TPSA: 518.61 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 62
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.05
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide?

The IUPAC name of N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide (CID 174116813) is N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide.

What is the SMILES notation for N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide?

The canonical SMILES for N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide is C[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(C)(C)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)NC(=O)CCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C.

What is the InChIKey of N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide?

The InChIKey is SCBDAMQQCMHTHP-ZLOPCWEHSA-N. The full InChI is InChI=1S/C79H144N8O28/c1-53-69(100)72(103)58(46-88)113-75(53)109-39-18-14-24-61(92)80-32-21-35-83-64(95)28-29-67(98)86-79(50-106-38-17-12-10-8-7-9-11-13-27-68(99)87-45-57(91)44-56(87)49-112-78(4,5)6,51-107-42-30-65(96)84-36-22-33-81-62(93)25-15-19-40-110-76-54(2)70(101)73(104)59(47-89)114-76)52-108-43-31-66(97)85-37-23-34-82-63(94)26-16-20-41-111-77-55(3)71(102)74(105)60(48-90)115-77/h53-60,69-77,88-91,100-105H,7-52H2,1-6H3,(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)/t53-,54-,55-,56-,57+,58?,59?,60?,69?,70?,71?,72-,73-,74-,75+,76+,77+,79?/m0/s1.

What are the key properties of N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide?

N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide has a molecular weight of 1654.05 g/mol, XLogP of -0.61, 62 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-N'-[1-[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[11-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-11-oxoundecoxy]propan-2-yl]butanediamide is sourced from PubChem (CID 174116813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).