(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one

C49H44I2N4O7 — CID 157308428

IUPAC(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCc1c(C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(I)cc2)ncnc1OCc1ccccc1.O=C(Cc1ccc(I)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H28IN3O4.C18H16INO3/c1-21-28(33-20-34-29(21)38-18-23-10-6-3-7-11-23)17-27(24-12-14-25(32)15-13-24)30(36)35-26(19-39-31(35)37)16-22-8-4-2-5-9-22;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h2-15,20,26-27H,16-19H2,1H3;1-9,16H,10-12H2/t26-,27-;16-/m00/s1
InChIKeyBCTJVHGUFYODQF-IASCMYGRSA-N
MW1054.72 g/mol
LogP9.31
Rot. Bonds13

About (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 157308428) has the molecular formula C49H44I2N4O7 and a molecular weight of 1054.72 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID157308428
Molecular FormulaC49H44I2N4O7
Molecular Weight1054.72 g/mol
Exact Mass1054.13
IUPAC Name(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCc1c(C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(I)cc2)ncnc1OCc1ccccc1.O=C(Cc1ccc(I)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H28IN3O4.C18H16INO3/c1-21-28(33-20-34-29(21)38-18-23-10-6-3-7-11-23)17-27(24-12-14-25(32)15-13-24)30(36)35-26(19-39-31(35)37)16-22-8-4-2-5-9-22;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h2-15,20,26-27H,16-19H2,1H3;1-9,16H,10-12H2/t26-,27-;16-/m00/s1
InChIKeyBCTJVHGUFYODQF-IASCMYGRSA-N
XLogP9.31
TPSA128.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.72
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 143568224
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4S)-4-benzyl-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 58566621
(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
CID 91171300
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
CID 155077367
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one (CID 157308428) is (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one is Cc1c(C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(I)cc2)ncnc1OCc1ccccc1.O=C(Cc1ccc(I)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is BCTJVHGUFYODQF-IASCMYGRSA-N. The full InChI is InChI=1S/C31H28IN3O4.C18H16INO3/c1-21-28(33-20-34-29(21)38-18-23-10-6-3-7-11-23)17-27(24-12-14-25(32)15-13-24)30(36)35-26(19-39-31(35)37)16-22-8-4-2-5-9-22;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h2-15,20,26-27H,16-19H2,1H3;1-9,16H,10-12H2/t26-,27-;16-/m00/s1.
What are the key properties of (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 1054.72 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 157308428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).