[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

C25H27N3O8S — CID 67300854

IUPAC[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESO=C(COC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1
InChIInChI=1S/C25H27N3O8S/c29-19(14-23-26-20-8-4-5-9-22(20)36-23)15-35-25(31)27-21(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,27,31)/t21-/m1/s1
InChIKeyNLHVCDSRRHYHER-OAQYLSRUSA-N
MW529.57 g/mol
LogP1.51
Rot. Bonds10

About [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 67300854) has the molecular formula C25H27N3O8S and a molecular weight of 529.57 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID67300854
Molecular FormulaC25H27N3O8S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESO=C(COC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1
InChIInChI=1S/C25H27N3O8S/c29-19(14-23-26-20-8-4-5-9-22(20)36-23)15-35-25(31)27-21(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,27,31)/t21-/m1/s1
InChIKeyNLHVCDSRRHYHER-OAQYLSRUSA-N
XLogP1.51
TPSA145.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 67300854) is [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is O=C(COC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1.
What is the InChIKey of [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is NLHVCDSRRHYHER-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27N3O8S/c29-19(14-23-26-20-8-4-5-9-22(20)36-23)15-35-25(31)27-21(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,27,31)/t21-/m1/s1.
What are the key properties of [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 529.57 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67300854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).