methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate

C31H39N3O4 — CID 67873531

IUPACmethyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CN(CCCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H39N3O4/c1-38-30(36)22-34(18-10-15-23-11-4-2-5-12-23)31(37)28(19-24-13-6-3-7-14-24)33-29(35)20-25-21-32-27-17-9-8-16-26(25)27/h3,6-9,13-14,16-17,21,23,28,32H,2,4-5,10-12,15,18-20,22H2,1H3,(H,33,35)
InChIKeyGBRWVJWRLDFDEE-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.80
Rot. Bonds12

About methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate

methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 67873531) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
PubChem CID67873531
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Namemethyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CN(CCCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H39N3O4/c1-38-30(36)22-34(18-10-15-23-11-4-2-5-12-23)31(37)28(19-24-13-6-3-7-14-24)33-29(35)20-25-21-32-27-17-9-8-16-26(25)27/h3,6-9,13-14,16-17,21,23,28,32H,2,4-5,10-12,15,18-20,22H2,1H3,(H,33,35)
InChIKeyGBRWVJWRLDFDEE-UHFFFAOYSA-N
XLogP4.80
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate with MolForge

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Related Compounds

2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 67874514
(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10031259
(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 67873421
(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
CID 67874513
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 162668810
(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102458352
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016755
N-[(1S)-1,2-diphenylethyl]-2-(1H-indol-3-yl)acetamide
CID 9442039
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
N-[2-[[1-[[1-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 78383844
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate (CID 67873531) is methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate is COC(=O)CN(CCCC1CCCCC1)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is GBRWVJWRLDFDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-38-30(36)22-34(18-10-15-23-11-4-2-5-12-23)31(37)28(19-24-13-6-3-7-14-24)33-29(35)20-25-21-32-27-17-9-8-16-26(25)27/h3,6-9,13-14,16-17,21,23,28,32H,2,4-5,10-12,15,18-20,22H2,1H3,(H,33,35).
What are the key properties of methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate?
methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 517.67 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 67873531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).