benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

C53H68N4O16 — CID 91572606

About benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 91572606) has the molecular formula C53H68N4O16 and a molecular weight of 1017.14 g/mol. Its IUPAC name is benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 91572606
• Molecular Formula: C53H68N4O16
• Molecular Weight: 1017.14 g/mol
• Exact Mass: 1016.46
• IUPAC Name: benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• SMILES: CCC1C=CC(NC(=O)OCc2ccccc2)C(OC2C(C)CC(NC(=O)C(CO)NC(=O)OCc3ccccc3)C(O)C2OC2CC(OC3OC(CNC(=O)OCc4ccccc4)C=CC3C)C(CO)O2)O1
• InChI: InChI=1S/C53H68N4O16/c1-4-37-22-23-39(56-52(63)66-30-35-16-10-6-11-17-35)50(68-37)73-46-33(3)24-40(55-48(61)41(27-58)57-53(64)67-31-36-18-12-7-13-19-36)45(60)47(46)72-44-25-42(43(28-59)70-44)71-49-32(2)20-21-38(69-49)26-54-51(62)65-29-34-14-8-5-9-15-34/h5-23,32-33,37-47,49-50,58-60H,4,24-31H2,1-3H3,(H,54,62)(H,55,61)(H,56,63)(H,57,64)
• InChIKey: ZIUXZBKIUNGSNO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 260.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.14
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (CID 91572606) is benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is CCC1C=CC(NC(=O)OCc2ccccc2)C(OC2C(C)CC(NC(=O)C(CO)NC(=O)OCc3ccccc3)C(O)C2OC2CC(OC3OC(CNC(=O)OCc4ccccc4)C=CC3C)C(CO)O2)O1.

What is the InChIKey of benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is ZIUXZBKIUNGSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N4O16/c1-4-37-22-23-39(56-52(63)66-30-35-16-10-6-11-17-35)50(68-37)73-46-33(3)24-40(55-48(61)41(27-58)57-53(64)67-31-36-18-12-7-13-19-36)45(60)47(46)72-44-25-42(43(28-59)70-44)71-49-32(2)20-21-38(69-49)26-54-51(62)65-29-34-14-8-5-9-15-34/h5-23,32-33,37-47,49-50,58-60H,4,24-31H2,1-3H3,(H,54,62)(H,55,61)(H,56,63)(H,57,64).

What are the key properties of benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 1017.14 g/mol, XLogP of 4.25, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-ethyl-2-[3-hydroxy-2-[5-(hydroxymethyl)-4-[[3-methyl-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 91572606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).