methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate

C30H44N2O6 — CID 10256395

About methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate

methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate (PubChem CID 10256395) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
• PubChem CID: 10256395
• Molecular Formula: C30H44N2O6
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.32
• IUPAC Name: methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1C[C@@H]1[C@H](C(=O)N[C@@H](CO)C(=O)NCCCCC2CCCCC2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C30H44N2O6/c1-37-27(34)18-22-13-6-5-12-21(22)17-23-25-14-15-26(38-25)28(23)30(36)32-24(19-33)29(35)31-16-8-7-11-20-9-3-2-4-10-20/h5-6,12-13,20,23-26,28,33H,2-4,7-11,14-19H2,1H3,(H,31,35)(H,32,36)/t23-,24-,25-,26+,28-/m0/s1
• InChIKey: ILNYNMNWAACZDL-SVNGMSFNSA-N
• XLogP: 3.08
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate (CID 10256395) is methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate is COC(=O)Cc1ccccc1C[C@@H]1[C@H](C(=O)N[C@@H](CO)C(=O)NCCCCC2CCCCC2)[C@H]2CC[C@@H]1O2.

What is the InChIKey of methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate?

The InChIKey is ILNYNMNWAACZDL-SVNGMSFNSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-37-27(34)18-22-13-6-5-12-21(22)17-23-25-14-15-26(38-25)28(23)30(36)32-24(19-33)29(35)31-16-8-7-11-20-9-3-2-4-10-20/h5-6,12-13,20,23-26,28,33H,2-4,7-11,14-19H2,1H3,(H,31,35)(H,32,36)/t23-,24-,25-,26+,28-/m0/s1.

What are the key properties of methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate?

methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate has a molecular weight of 528.69 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 10256395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).