(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C29H40N2O3 — CID 101367508

IUPAC(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](CN(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C29H40N2O3/c1-20(2)25(27(32)31-26(21(3)4)29(6,7)34-28(31)33)19-30(18-23-14-10-8-11-15-23)22(5)24-16-12-9-13-17-24/h8-17,20-22,25-26H,18-19H2,1-7H3/t22-,25-,26-/m0/s1
InChIKeyLJIMQUJMHBFIIZ-HRNNMHKYSA-N
MW464.65 g/mol
LogP6.30
Rot. Bonds9

About (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101367508) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101367508
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](CN(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C29H40N2O3/c1-20(2)25(27(32)31-26(21(3)4)29(6,7)34-28(31)33)19-30(18-23-14-10-8-11-15-23)22(5)24-16-12-9-13-17-24/h8-17,20-22,25-26H,18-19H2,1-7H3/t22-,25-,26-/m0/s1
InChIKeyLJIMQUJMHBFIIZ-HRNNMHKYSA-N
XLogP6.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367509
[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 3333316
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709063
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101367508) is (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H](CN(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LJIMQUJMHBFIIZ-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-20(2)25(27(32)31-26(21(3)4)29(6,7)34-28(31)33)19-30(18-23-14-10-8-11-15-23)22(5)24-16-12-9-13-17-24/h8-17,20-22,25-26H,18-19H2,1-7H3/t22-,25-,26-/m0/s1.
What are the key properties of (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 464.65 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).