ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate

C33H37N3O4 — CID 122393517

IUPACethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(-c2ccc(C(C)(C)C)cc2)[nH]c2ccccc12
InChIInChI=1S/C33H37N3O4/c1-5-40-30(38)21-34-32(39)28(19-22-11-7-6-8-12-22)35-29(37)20-26-25-13-9-10-14-27(25)36-31(26)23-15-17-24(18-16-23)33(2,3)4/h6-18,28,36H,5,19-21H2,1-4H3,(H,34,39)(H,35,37)/t28-/m0/s1
InChIKeyXQOMKQHKBLDEAU-NDEPHWFRSA-N
MW539.68 g/mol
LogP5.08
Rot. Bonds10

About ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate

ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 122393517) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate
PubChem CID122393517
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Nameethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(-c2ccc(C(C)(C)C)cc2)[nH]c2ccccc12
InChIInChI=1S/C33H37N3O4/c1-5-40-30(38)21-34-32(39)28(19-22-11-7-6-8-12-22)35-29(37)20-26-25-13-9-10-14-27(25)36-31(26)23-15-17-24(18-16-23)33(2,3)4/h6-18,28,36H,5,19-21H2,1-4H3,(H,34,39)(H,35,37)/t28-/m0/s1
InChIKeyXQOMKQHKBLDEAU-NDEPHWFRSA-N
XLogP5.08
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate (CID 122393517) is ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(-c2ccc(C(C)(C)C)cc2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is XQOMKQHKBLDEAU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-5-40-30(38)21-34-32(39)28(19-22-11-7-6-8-12-22)35-29(37)20-26-25-13-9-10-14-27(25)36-31(26)23-15-17-24(18-16-23)33(2,3)4/h6-18,28,36H,5,19-21H2,1-4H3,(H,34,39)(H,35,37)/t28-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 539.68 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 122393517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).