methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate

C34H37N3O5 — CID 11039060

IUPACmethyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1
InChIInChI=1S/C34H37N3O5/c1-23-18-24(2)20-27(19-23)35-31(38)21-25-10-12-28(13-11-25)42-34(15-6-7-16-34)33(40)36-29(32(39)41-3)22-37-17-14-26-8-4-5-9-30(26)37/h4-5,8-14,17-20,29H,6-7,15-16,21-22H2,1-3H3,(H,35,38)(H,36,40)/t29-/m0/s1
InChIKeyNYURULKHRGOAMA-LJAQVGFWSA-N
MW567.69 g/mol
LogP5.49
Rot. Bonds10

About methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate

methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate (PubChem CID 11039060) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
PubChem CID11039060
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Namemethyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1
InChIInChI=1S/C34H37N3O5/c1-23-18-24(2)20-27(19-23)35-31(38)21-25-10-12-28(13-11-25)42-34(15-6-7-16-34)33(40)36-29(32(39)41-3)22-37-17-14-26-8-4-5-9-30(26)37/h4-5,8-14,17-20,29H,6-7,15-16,21-22H2,1-3H3,(H,35,38)(H,36,40)/t29-/m0/s1
InChIKeyNYURULKHRGOAMA-LJAQVGFWSA-N
XLogP5.49
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
CID 10907776
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11813566
(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 11048711
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
N-(3,5-difluoro-4-methoxyphenyl)-2-indol-1-ylacetamide
CID 87042646
N-(3,5-dimethylphenyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 3450934
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828719
2-indol-1-yl-N-[(4-methoxyphenyl)methyl]acetamide
CID 4224442
N-(4-bromo-3-methylphenyl)-2-indol-1-ylacetamide
CID 4058006
2-(4-ethoxyphenyl)-N-(2-indol-1-ylethyl)acetamide
CID 5244033
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate (CID 11039060) is methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate is COC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1.
What is the InChIKey of methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate?
The InChIKey is NYURULKHRGOAMA-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-23-18-24(2)20-27(19-23)35-31(38)21-25-10-12-28(13-11-25)42-34(15-6-7-16-34)33(40)36-29(32(39)41-3)22-37-17-14-26-8-4-5-9-30(26)37/h4-5,8-14,17-20,29H,6-7,15-16,21-22H2,1-3H3,(H,35,38)(H,36,40)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate?
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate has a molecular weight of 567.69 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate is sourced from PubChem (CID 11039060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).