(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide

C26H23ClN4O3 — CID 45376239

IUPAC(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3/c27-19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)30-26(33)24(14-18-4-2-1-3-5-18)31-25(32)15-21-16-28-17-29-21/h1-13,16-17,24H,14-15H2,(H,28,29)(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeySAHRVWMBWCPLGU-DEOSSOPVSA-N
MW474.95 g/mol
LogP4.76
Rot. Bonds9

About (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 45376239) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID45376239
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3/c27-19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)30-26(33)24(14-18-4-2-1-3-5-18)31-25(32)15-21-16-28-17-29-21/h1-13,16-17,24H,14-15H2,(H,28,29)(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeySAHRVWMBWCPLGU-DEOSSOPVSA-N
XLogP4.76
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide (CID 45376239) is (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide is O=C(Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SAHRVWMBWCPLGU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)30-26(33)24(14-18-4-2-1-3-5-18)31-25(32)15-21-16-28-17-29-21/h1-13,16-17,24H,14-15H2,(H,28,29)(H,30,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 474.95 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 45376239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).