[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate

C25H27N3O6 — CID 87346660

IUPAC[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate
SMILESNC(=O)O[C@@](CCCCc1ccccc1)(C(=O)c1nc2ccccc2o1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27N3O6/c26-24(31)34-25(23(30)28-14-16-32-17-15-28,13-7-6-10-18-8-2-1-3-9-18)21(29)22-27-19-11-4-5-12-20(19)33-22/h1-5,8-9,11-12H,6-7,10,13-17H2,(H2,26,31)/t25-/m0/s1
InChIKeyLFOWUNIZAMWMQJ-VWLOTQADSA-N
MW465.51 g/mol
LogP3.12
Rot. Bonds9

About [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate

[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate (PubChem CID 87346660) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate
PubChem CID87346660
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate
SMILESNC(=O)O[C@@](CCCCc1ccccc1)(C(=O)c1nc2ccccc2o1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27N3O6/c26-24(31)34-25(23(30)28-14-16-32-17-15-28,13-7-6-10-18-8-2-1-3-9-18)21(29)22-27-19-11-4-5-12-20(19)33-22/h1-5,8-9,11-12H,6-7,10,13-17H2,(H2,26,31)/t25-/m0/s1
InChIKeyLFOWUNIZAMWMQJ-VWLOTQADSA-N
XLogP3.12
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
CID 67301294
[(3S)-3-(1,3-benzoxazole-2-carbonyl)-2-cyclopentyl-2-methyl-1-morpholin-4-yl-1-oxopentan-3-yl] carbamate
CID 67300998
[3-(1,3-benzoxazole-2-carbonyl)-4-cyclohexyl-2-methyl-1-morpholin-4-yl-1-oxohexan-3-yl] carbamate
CID 67433412
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
CID 58619515
[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate
CID 67300842
morpholin-4-yl-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanone
CID 110393378
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649510
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[4-[1-(1,3-benzoxazol-2-yl)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 75498808
[3-(1,3-benzoxazole-2-carbonyl)-5-cyclohexyl-2-methyl-6-morpholin-4-yl-6-oxohexyl] carbamate
CID 67433366
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate?
The IUPAC name of [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate (CID 87346660) is [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate is NC(=O)O[C@@](CCCCc1ccccc1)(C(=O)c1nc2ccccc2o1)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate?
The InChIKey is LFOWUNIZAMWMQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O6/c26-24(31)34-25(23(30)28-14-16-32-17-15-28,13-7-6-10-18-8-2-1-3-9-18)21(29)22-27-19-11-4-5-12-20(19)33-22/h1-5,8-9,11-12H,6-7,10,13-17H2,(H2,26,31)/t25-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate?
[(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate has a molecular weight of 465.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzoxazol-2-yl)-2-(morpholine-4-carbonyl)-1-oxo-6-phenylhexan-2-yl] carbamate is sourced from PubChem (CID 87346660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).