4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide

C36H31N3O5 — CID 164627197

IUPAC4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H31N3O5/c37-34(40)28-13-11-25(12-14-28)23-38-36(42)33(27-15-19-30(20-16-27)43-24-26-7-3-1-4-8-26)39-35(41)29-17-21-32(22-18-29)44-31-9-5-2-6-10-31/h1-22,33H,23-24H2,(H2,37,40)(H,38,42)(H,39,41)/t33-/m0/s1
InChIKeyGWDSQJHJVWVYHT-XIFFEERXSA-N
MW585.66 g/mol
LogP5.94
Rot. Bonds12

About 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide

4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide (PubChem CID 164627197) has the molecular formula C36H31N3O5 and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide
PubChem CID164627197
Molecular FormulaC36H31N3O5
Molecular Weight585.66 g/mol
Exact Mass585.23
IUPAC Name4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H31N3O5/c37-34(40)28-13-11-25(12-14-28)23-38-36(42)33(27-15-19-30(20-16-27)43-24-26-7-3-1-4-8-26)39-35(41)29-17-21-32(22-18-29)44-31-9-5-2-6-10-31/h1-22,33H,23-24H2,(H2,37,40)(H,38,42)(H,39,41)/t33-/m0/s1
InChIKeyGWDSQJHJVWVYHT-XIFFEERXSA-N
XLogP5.94
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide (CID 164627197) is 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide?
The InChIKey is GWDSQJHJVWVYHT-XIFFEERXSA-N. The full InChI is InChI=1S/C36H31N3O5/c37-34(40)28-13-11-25(12-14-28)23-38-36(42)33(27-15-19-30(20-16-27)43-24-26-7-3-1-4-8-26)39-35(41)29-17-21-32(22-18-29)44-31-9-5-2-6-10-31/h1-22,33H,23-24H2,(H2,37,40)(H,38,42)(H,39,41)/t33-/m0/s1.
What are the key properties of 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide?
4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide has a molecular weight of 585.66 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 164627197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).