cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide

C38H37N3O3 — CID 161458555

IUPACcis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)[nH]1.CCOC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O.C18H18O2/c1-13(24)22-20-21-12-16(23-20)19-17(14-8-4-2-5-9-14)18(19)15-10-6-3-7-11-15;1-2-20-18(19)17-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h2-12,17-19H,1H3,(H2,21,22,23,24);3-12,15-17H,2H2,1H3/t17-,18+,19?;15-,16+,17?
InChIKeyWBMJKWAPGJBBSB-CVMMODRVSA-N
MW583.73 g/mol
LogP7.78
Rot. Bonds8

About cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide

cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide (PubChem CID 161458555) has the molecular formula C38H37N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide.

Molecular Properties

Compound Namecis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide
PubChem CID161458555
Molecular FormulaC38H37N3O3
Molecular Weight583.73 g/mol
Exact Mass583.28
IUPAC Namecis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)[nH]1.CCOC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O.C18H18O2/c1-13(24)22-20-21-12-16(23-20)19-17(14-8-4-2-5-9-14)18(19)15-10-6-3-7-11-15;1-2-20-18(19)17-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h2-12,17-19H,1H3,(H2,21,22,23,24);3-12,15-17H,2H2,1H3/t17-,18+,19?;15-,16+,17?
InChIKeyWBMJKWAPGJBBSB-CVMMODRVSA-N
XLogP7.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide?
The IUPAC name of cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide (CID 161458555) is cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide.
What is the SMILES notation for cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide?
The canonical SMILES for cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide is CC(=O)Nc1ncc(C2[C@@H](c3ccccc3)[C@H]2c2ccccc2)[nH]1.CCOC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide?
The InChIKey is WBMJKWAPGJBBSB-CVMMODRVSA-N. The full InChI is InChI=1S/C20H19N3O.C18H18O2/c1-13(24)22-20-21-12-16(23-20)19-17(14-8-4-2-5-9-14)18(19)15-10-6-3-7-11-15;1-2-20-18(19)17-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h2-12,17-19H,1H3,(H2,21,22,23,24);3-12,15-17H,2H2,1H3/t17-,18+,19?;15-,16+,17?.
What are the key properties of cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide?
cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide has a molecular weight of 583.73 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide is sourced from PubChem (CID 161458555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).