[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate

C42H59N3O8 — CID 70056880

IUPAC[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C/C=C/c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1
InChIInChI=1S/C42H59N3O8/c46-38(37(26-31-8-2-1-3-9-31)43-42(49)53-35-13-7-22-51-29-35)28-33(41(48)44-40-36-14-5-4-11-32(36)27-39(40)47)12-6-10-30-15-17-34(18-16-30)52-25-21-45-19-23-50-24-20-45/h4-6,10-11,14-18,31,33,35,37-40,46-47H,1-3,7-9,12-13,19-29H2,(H,43,49)(H,44,48)/b10-6+/t33-,35+,37+,38+,39-,40+/m1/s1
InChIKeyJVJKAIDOFMUPKV-JLEKRJFMSA-N
MW733.95 g/mol
LogP5.19
Rot. Bonds16

About [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate

[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate (PubChem CID 70056880) has the molecular formula C42H59N3O8 and a molecular weight of 733.95 g/mol. Its IUPAC name is [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
PubChem CID70056880
Molecular FormulaC42H59N3O8
Molecular Weight733.95 g/mol
Exact Mass733.43
IUPAC Name[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C/C=C/c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1
InChIInChI=1S/C42H59N3O8/c46-38(37(26-31-8-2-1-3-9-31)43-42(49)53-35-13-7-22-51-29-35)28-33(41(48)44-40-36-14-5-4-11-32(36)27-39(40)47)12-6-10-30-15-17-34(18-16-30)52-25-21-45-19-23-50-24-20-45/h4-6,10-11,14-18,31,33,35,37-40,46-47H,1-3,7-9,12-13,19-29H2,(H,43,49)(H,44,48)/b10-6+/t33-,35+,37+,38+,39-,40+/m1/s1
InChIKeyJVJKAIDOFMUPKV-JLEKRJFMSA-N
XLogP5.19
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.95
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate?
The IUPAC name of [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate (CID 70056880) is [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate?
The canonical SMILES for [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate is O=C(N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C/C=C/c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1.
What is the InChIKey of [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate?
The InChIKey is JVJKAIDOFMUPKV-JLEKRJFMSA-N. The full InChI is InChI=1S/C42H59N3O8/c46-38(37(26-31-8-2-1-3-9-31)43-42(49)53-35-13-7-22-51-29-35)28-33(41(48)44-40-36-14-5-4-11-32(36)27-39(40)47)12-6-10-30-15-17-34(18-16-30)52-25-21-45-19-23-50-24-20-45/h4-6,10-11,14-18,31,33,35,37-40,46-47H,1-3,7-9,12-13,19-29H2,(H,43,49)(H,44,48)/b10-6+/t33-,35+,37+,38+,39-,40+/m1/s1.
What are the key properties of [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate?
[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate has a molecular weight of 733.95 g/mol, XLogP of 5.19, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate is sourced from PubChem (CID 70056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).