5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide

C85H150N10O30 — CID 172518102

About 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide

5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide (PubChem CID 172518102) has the molecular formula C85H150N10O30 and a molecular weight of 1792.17 g/mol. Its IUPAC name is 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide
• PubChem CID: 172518102
• Molecular Formula: C85H150N10O30
• Molecular Weight: 1792.17 g/mol
• Exact Mass: 1791.05
• IUPAC Name: 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)NCCCNC(=O)CCO[C@@H]2[C@@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)CC(C(=O)CCCCCCCCCCC(=O)N3C[C@H](O)C[C@H]3CC(C)(C)C)C[C@H]2OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C85H150N10O30/c1-53(99)92-72-78(114)75(111)62(49-96)123-82(72)120-38-18-15-25-65(104)86-32-21-35-89-68(107)29-41-117-52-57-44-56(60(103)24-13-11-9-7-8-10-12-14-28-71(110)95-48-59(102)46-58(95)47-85(4,5)6)45-61(118-42-30-69(108)90-36-22-33-87-66(105)26-16-19-39-121-83-73(93-54(2)100)79(115)76(112)63(50-97)124-83)81(57)119-43-31-70(109)91-37-23-34-88-67(106)27-17-20-40-122-84-74(94-55(3)101)80(116)77(113)64(51-98)125-84/h56-59,61-64,72-84,96-98,102,111-116H,7-52H2,1-6H3,(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,99)(H,93,100)(H,94,101)/t56?,57-,58+,59-,61-,62-,63-,64-,72-,73-,74?,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-/m1/s1
• InChIKey: HGHVQPXGQQCWQX-ZTFCRDEUSA-N
• XLogP: -1.90
• TPSA: 584.65 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.17
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide?

The IUPAC name of 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide (CID 172518102) is 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide.

What is the SMILES notation for 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide?

The canonical SMILES for 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide is CC(=O)NC1[C@H](OCCCCC(=O)NCCCNC(=O)CCO[C@@H]2[C@@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)CC(C(=O)CCCCCCCCCCC(=O)N3C[C@H](O)C[C@H]3CC(C)(C)C)C[C@H]2OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide?

The InChIKey is HGHVQPXGQQCWQX-ZTFCRDEUSA-N. The full InChI is InChI=1S/C85H150N10O30/c1-53(99)92-72-78(114)75(111)62(49-96)123-82(72)120-38-18-15-25-65(104)86-32-21-35-89-68(107)29-41-117-52-57-44-56(60(103)24-13-11-9-7-8-10-12-14-28-71(110)95-48-59(102)46-58(95)47-85(4,5)6)45-61(118-42-30-69(108)90-36-22-33-87-66(105)26-16-19-39-121-83-73(93-54(2)100)79(115)76(112)63(50-97)124-83)81(57)119-43-31-70(109)91-37-23-34-88-67(106)27-17-20-40-122-84-74(94-55(3)101)80(116)77(113)64(51-98)125-84/h56-59,61-64,72-84,96-98,102,111-116H,7-52H2,1-6H3,(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,99)(H,93,100)(H,94,101)/t56?,57-,58+,59-,61-,62-,63-,64-,72-,73-,74?,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-/m1/s1.

What are the key properties of 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide?

5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide has a molecular weight of 1792.17 g/mol, XLogP of -1.90, 62 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[[(1R,2R,3R)-2,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-5-[12-[(2R,4R)-2-(2,2-dimethylpropyl)-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]cyclohexyl]methoxy]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 172518102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).