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

C28H28N4O4 — CID 56954147

IUPAC(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESCN(C(=O)Cc1cnc[nH]1)[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H28N4O4/c1-32(27(33)16-23-17-29-20-30-23)26(19-35-18-21-8-4-2-5-9-21)28(34)31-22-12-14-25(15-13-22)36-24-10-6-3-7-11-24/h2-15,17,20,26H,16,18-19H2,1H3,(H,29,30)(H,31,34)/t26-/m0/s1
InChIKeyBMHSCBQREOFXHI-SANMLTNESA-N
MW484.56 g/mol
LogP4.43
Rot. Bonds11

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

(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (PubChem CID 56954147) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
PubChem CID56954147
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESCN(C(=O)Cc1cnc[nH]1)[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H28N4O4/c1-32(27(33)16-23-17-29-20-30-23)26(19-35-18-21-8-4-2-5-9-21)28(34)31-22-12-14-25(15-13-22)36-24-10-6-3-7-11-24/h2-15,17,20,26H,16,18-19H2,1H3,(H,29,30)(H,31,34)/t26-/m0/s1
InChIKeyBMHSCBQREOFXHI-SANMLTNESA-N
XLogP4.43
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557162
Bru-tha-92256091-17
CID 156906836
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-benzyloxy-ethylcarbamoyl)-methyl]-carbamoyl}-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9810043
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-methyl-2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9833296
[(S)-1-[(4-Benzyloxy-benzyl)-(phenethylcarbamoyl-methyl)-carbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9939360
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10100867
[(R)-1-{[(S)-1-(2-Benzyloxy-ethylcarbamoyl)-2-(4-benzyloxy-phenyl)-ethyl]-methyl-carbamoyl}-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10101158
[(S)-1-{(4-Benzyloxy-benzyl)-[((S)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10508557
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-phenyl-pentylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10699791
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-ethyl-2-phenyl-butylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10771001
1-[1-(3H-Imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-2-(2-phenoxy-phenyl)-ethanone
CID 10812928
[(S)-1-{(4-Benzyloxy-benzyl)-[((R)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10818103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (CID 56954147) is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is CN(C(=O)Cc1cnc[nH]1)[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The InChIKey is BMHSCBQREOFXHI-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O4/c1-32(27(33)16-23-17-29-20-30-23)26(19-35-18-21-8-4-2-5-9-21)28(34)31-22-12-14-25(15-13-22)36-24-10-6-3-7-11-24/h2-15,17,20,26H,16,18-19H2,1H3,(H,29,30)(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide has a molecular weight of 484.56 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is sourced from PubChem (CID 56954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).