[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid

C26H33N3O5 — CID 91167125

IUPAC[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(O)C1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C26H33N3O5/c1-18(2)15-16-29(26(32)33)25(31)28-21(14-13-19-9-5-3-6-10-19)23(30)24-27-22(17-34-24)20-11-7-4-8-12-20/h3-12,18,21-23,30H,13-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,22+,23?/m0/s1
InChIKeyZPLASHMPECEQIK-ZVTBYLAHSA-N
MW467.57 g/mol
LogP4.25
Rot. Bonds10

About [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid

[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid (PubChem CID 91167125) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid
PubChem CID91167125
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(O)C1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C26H33N3O5/c1-18(2)15-16-29(26(32)33)25(31)28-21(14-13-19-9-5-3-6-10-19)23(30)24-27-22(17-34-24)20-11-7-4-8-12-20/h3-12,18,21-23,30H,13-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,22+,23?/m0/s1
InChIKeyZPLASHMPECEQIK-ZVTBYLAHSA-N
XLogP4.25
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[(1R)-1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]carbamate
CID 10786034
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
(4S)-2-[3-phenyl-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 102579629
4-(methylamino)-N-(4-phenylbutan-2-yl)oxolane-3-carboxamide
CID 66265448
3-phenyl-5-propan-2-yl-2,3-dihydro-1,4-oxazin-6-one
CID 58508366
2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259763
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(2R,3R)-N-[(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
CID 70931063

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid?
The IUPAC name of [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid (CID 91167125) is [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid?
The canonical SMILES for [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid is CC(C)CCN(C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(O)C1=N[C@@H](c2ccccc2)CO1.
What is the InChIKey of [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid?
The InChIKey is ZPLASHMPECEQIK-ZVTBYLAHSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-18(2)15-16-29(26(32)33)25(31)28-21(14-13-19-9-5-3-6-10-19)23(30)24-27-22(17-34-24)20-11-7-4-8-12-20/h3-12,18,21-23,30H,13-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,22+,23?/m0/s1.
What are the key properties of [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid?
[(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid has a molecular weight of 467.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-4-phenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butan-2-yl]carbamoyl-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 91167125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).