(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide

C28H28N4O4 — CID 56954025

IUPAC(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O4/c33-27(15-24-16-29-20-30-24)32-26(19-35-17-21-7-3-1-4-8-21)28(34)31-23-11-13-25(14-12-23)36-18-22-9-5-2-6-10-22/h1-14,16,20,26H,15,17-19H2,(H,29,30)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyFWROUNIYANAOQD-SANMLTNESA-N
MW484.56 g/mol
LogP3.87
Rot. Bonds12

About (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide

(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 56954025) 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]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID56954025
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O4/c33-27(15-24-16-29-20-30-24)32-26(19-35-17-21-7-3-1-4-8-21)28(34)31-23-11-13-25(14-12-23)36-18-22-9-5-2-6-10-22/h1-14,16,20,26H,15,17-19H2,(H,29,30)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyFWROUNIYANAOQD-SANMLTNESA-N
XLogP3.87
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide (CID 56954025) is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is FWROUNIYANAOQD-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O4/c33-27(15-24-16-29-20-30-24)32-26(19-35-17-21-7-3-1-4-8-21)28(34)31-23-11-13-25(14-12-23)36-18-22-9-5-2-6-10-22/h1-14,16,20,26H,15,17-19H2,(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]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide?
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 484.56 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 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]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 56954025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).