methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate

C32H27NO4 — CID 101168963

IUPACmethyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(C(=O)C2[C@H](c3ccccc3)[C@H]2c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H27NO4/c1-37-32(36)29(23-16-9-4-10-17-23)33-31(35)25-19-11-18-24(20-25)30(34)28-26(21-12-5-2-6-13-21)27(28)22-14-7-3-8-15-22/h2-20,26-29H,1H3,(H,33,35)/t26-,27-,29+/m1/s1
InChIKeyHPSONKXUIYOLEF-QQJNOOCOSA-N
MW489.57 g/mol
LogP5.71
Rot. Bonds8

About methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate

methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate (PubChem CID 101168963) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate
PubChem CID101168963
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Namemethyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(C(=O)C2[C@H](c3ccccc3)[C@H]2c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H27NO4/c1-37-32(36)29(23-16-9-4-10-17-23)33-31(35)25-19-11-18-24(20-25)30(34)28-26(21-12-5-2-6-13-21)27(28)22-14-7-3-8-15-22/h2-20,26-29H,1H3,(H,33,35)/t26-,27-,29+/m1/s1
InChIKeyHPSONKXUIYOLEF-QQJNOOCOSA-N
XLogP5.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]-N-[(1S)-1-phenylethyl]benzamide
CID 11775167
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
methyl 2-[(3-iodobenzoyl)amino]-2-phenylacetate
CID 62109863
N-[(1S)-1-cyclohexylethyl]-3-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzamide
CID 101168952
methyl 2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetate
CID 106753818
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
methyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-phenylacetate
CID 60609882
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
methyl 2-[(2-aminobenzoyl)amino]-2-phenylacetate
CID 62109453
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
dimethyl 5-(2-benzamido-2-phenylacetyl)oxybenzene-1,3-dicarboxylate
CID 55456118

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate (CID 101168963) is methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cccc(C(=O)C2[C@H](c3ccccc3)[C@H]2c2ccccc2)c1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate?
The InChIKey is HPSONKXUIYOLEF-QQJNOOCOSA-N. The full InChI is InChI=1S/C32H27NO4/c1-37-32(36)29(23-16-9-4-10-17-23)33-31(35)25-19-11-18-24(20-25)30(34)28-26(21-12-5-2-6-13-21)27(28)22-14-7-3-8-15-22/h2-20,26-29H,1H3,(H,33,35)/t26-,27-,29+/m1/s1.
What are the key properties of methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate?
methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate has a molecular weight of 489.57 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate is sourced from PubChem (CID 101168963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).