[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate

C28H27N3O6 — CID 10815274

IUPAC[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESNC(=O)N(OC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H]1CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H27N3O6/c29-26(32)31(37-28(34)30-22(18-36-27(30)33)15-19-7-3-1-4-8-19)25-14-11-21-16-23(12-13-24(21)25)35-17-20-9-5-2-6-10-20/h1-10,12-13,16,22,25H,11,14-15,17-18H2,(H2,29,32)/t22-,25+/m1/s1
InChIKeyQUMGPJQLNNIADJ-RDGATRHJSA-N
MW501.54 g/mol
LogP4.75
Rot. Bonds6

About [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate

[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 10815274) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID10815274
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESNC(=O)N(OC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H]1CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H27N3O6/c29-26(32)31(37-28(34)30-22(18-36-27(30)33)15-19-7-3-1-4-8-19)25-14-11-21-16-23(12-13-24(21)25)35-17-20-9-5-2-6-10-20/h1-10,12-13,16,22,25H,11,14-15,17-18H2,(H2,29,32)/t22-,25+/m1/s1
InChIKeyQUMGPJQLNNIADJ-RDGATRHJSA-N
XLogP4.75
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[carbamoyl-[(3R)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-3-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10505664
(4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 5387494
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
CID 91171300
(4S)-4-benzyl-3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1,3-oxazolidin-2-one
CID 146584444
4-benzyl-3-[3-(1,2-oxazol-3-yl)-3-(4-phenylmethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 67330947
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
CID 82372064
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
CID 87353998

Frequently Asked Questions

What is the IUPAC name of [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate (CID 10815274) is [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate is NC(=O)N(OC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H]1CCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is QUMGPJQLNNIADJ-RDGATRHJSA-N. The full InChI is InChI=1S/C28H27N3O6/c29-26(32)31(37-28(34)30-22(18-36-27(30)33)15-19-7-3-1-4-8-19)25-14-11-21-16-23(12-13-24(21)25)35-17-20-9-5-2-6-10-20/h1-10,12-13,16,22,25H,11,14-15,17-18H2,(H2,29,32)/t22-,25+/m1/s1.
What are the key properties of [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10815274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).