(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

C27H25ClN4O4 — CID 56953918

IUPAC(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O4/c28-23-13-20(11-12-25(23)36-22-9-5-2-6-10-22)31-27(34)24(17-35-16-19-7-3-1-4-8-19)32-26(33)14-21-15-29-18-30-21/h1-13,15,18,24H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyAUYKBXGQIZMSTC-DEOSSOPVSA-N
MW504.97 g/mol
LogP4.74
Rot. Bonds11

About (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 56953918) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID56953918
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Name(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O4/c28-23-13-20(11-12-25(23)36-22-9-5-2-6-10-22)31-27(34)24(17-35-16-19-7-3-1-4-8-19)32-26(33)14-21-15-29-18-30-21/h1-13,15,18,24H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyAUYKBXGQIZMSTC-DEOSSOPVSA-N
XLogP4.74
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
CID 45376239
(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 45376240
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
CID 45377019
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56953917
(2S)-N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56953919
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56954024
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
CID 56954025
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56954147
(S)-1-(2-(1H-imidazol-4-yl)acetyl)-4-benzyl-N-(4-(4-fluorophenoxy)phenyl)piperazine-2-carboxamide
CID 56954241
(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67009121
(2S)-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010094
(2S)-2-amino-N-[4-(benzyloxy)phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 24901598

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (CID 56953918) is (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is AUYKBXGQIZMSTC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c28-23-13-20(11-12-25(23)36-22-9-5-2-6-10-22)31-27(34)24(17-35-16-19-7-3-1-4-8-19)32-26(33)14-21-15-29-18-30-21/h1-13,15,18,24H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 504.97 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 56953918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).