N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide

C51H89N3O10S — CID 89041092

About N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide

N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide (PubChem CID 89041092) has the molecular formula C51H89N3O10S and a molecular weight of 936.35 g/mol. Its IUPAC name is N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide
• PubChem CID: 89041092
• Molecular Formula: C51H89N3O10S
• Molecular Weight: 936.35 g/mol
• Exact Mass: 935.63
• IUPAC Name: N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide
• SMILES: CC(C)CC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OC(C)C)C(C)[C@H](C)[C@@H]3C)C(CC(=O)NCNC(=O)C3CCC(N4C(=O)CC(S[C@@H](C)C(C)C)C4=O)CC3)[C@H](C)[C@@H]2C)C(C)[C@H](C)[C@@H]1C
• InChI: InChI=1S/C51H89N3O10S/c1-26(2)20-41-32(10)29(7)35(13)49(62-41)59-23-43-34(12)31(9)40(51(64-43)60-24-42-33(11)30(8)36(14)50(63-42)61-28(5)6)21-45(55)52-25-53-47(57)38-16-18-39(19-17-38)54-46(56)22-44(48(54)58)65-37(15)27(3)4/h26-44,49-51H,16-25H2,1-15H3,(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34+,35?,36?,37+,38?,39?,40?,41?,42?,43?,44?,49-,50-,51-/m1/s1
• InChIKey: DVUDTGSQMKEHJB-KPWHNBSNSA-N
• XLogP: 8.41
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.35
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide (CID 89041092) is N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide is CC(C)CC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OC(C)C)C(C)[C@H](C)[C@@H]3C)C(CC(=O)NCNC(=O)C3CCC(N4C(=O)CC(S[C@@H](C)C(C)C)C4=O)CC3)[C@H](C)[C@@H]2C)C(C)[C@H](C)[C@@H]1C.

What is the InChIKey of N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide?

The InChIKey is DVUDTGSQMKEHJB-KPWHNBSNSA-N. The full InChI is InChI=1S/C51H89N3O10S/c1-26(2)20-41-32(10)29(7)35(13)49(62-41)59-23-43-34(12)31(9)40(51(64-43)60-24-42-33(11)30(8)36(14)50(63-42)61-28(5)6)21-45(55)52-25-53-47(57)38-16-18-39(19-17-38)54-46(56)22-44(48(54)58)65-37(15)27(3)4/h26-44,49-51H,16-25H2,1-15H3,(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34+,35?,36?,37+,38?,39?,40?,41?,42?,43?,44?,49-,50-,51-/m1/s1.

What are the key properties of N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide?

N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 936.35 g/mol, XLogP of 8.41, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-[(2R,4R,5S)-4,5-dimethyl-6-[[(2R,4R,5S)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3S,4R,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetyl]amino]methyl]-4-[3-[(2S)-3-methylbutan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).