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

C28H28N4O3 — CID 45377019

IUPAC(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c33-27(18-23-19-29-20-30-23)32-26(13-7-10-21-8-3-1-4-9-21)28(34)31-22-14-16-25(17-15-22)35-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,19-20,26H,7,10,13,18H2,(H,29,30)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyRVSXETPIEKDALH-SANMLTNESA-N
MW468.56 g/mol
LogP4.89
Rot. Bonds11

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

(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide (PubChem CID 45377019) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
PubChem CID45377019
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c33-27(18-23-19-29-20-30-23)32-26(13-7-10-21-8-3-1-4-9-21)28(34)31-22-14-16-25(17-15-22)35-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,19-20,26H,7,10,13,18H2,(H,29,30)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyRVSXETPIEKDALH-SANMLTNESA-N
XLogP4.89
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetraazapentacyclo[19.3.1.1^{3,6}.1^{15,19}.0^{9,13}]heptacosa-1(24),9,11,15(26),16,18,21(25),22-octaene-18-carbonitrile
CID 23646575
Bru-tha-92256091-17
CID 156906836
2-Acetylamino-N-[2-(4-butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethyl]-3-(1H-imidazol-4-yl)-propionamide
CID 44269189
N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide
CID 44269217
2-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 17582891
[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide?
The IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide (CID 45377019) is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide?
The canonical SMILES for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide is O=C(Cc1cnc[nH]1)N[C@@H](CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide?
The InChIKey is RVSXETPIEKDALH-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O3/c33-27(18-23-19-29-20-30-23)32-26(13-7-10-21-8-3-1-4-9-21)28(34)31-22-14-16-25(17-15-22)35-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,19-20,26H,7,10,13,18H2,(H,29,30)(H,31,34)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide?
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide has a molecular weight of 468.56 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide is sourced from PubChem (CID 45377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).