ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C35H45N3O9 — CID 46891071

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/b18-15+/t28-,29?/m0/s1
InChIKeyFBZDIJSVLXCMSI-UHQABBNDSA-N
MW651.76 g/mol
LogP3.12
Rot. Bonds18

About ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891071) has the molecular formula C35H45N3O9 and a molecular weight of 651.76 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891071
Molecular FormulaC35H45N3O9
Molecular Weight651.76 g/mol
Exact Mass651.32
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/b18-15+/t28-,29?/m0/s1
InChIKeyFBZDIJSVLXCMSI-UHQABBNDSA-N
XLogP3.12
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

(S)-3-(4-(2,5-dimethoxyphenyl)-4-oxobutanamido)-N-(4-methoxyphenethyl)-2-oxo-4-phenylbutanamide
CID 44581412
ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891069
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891122
(S)-(2-{3-[((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-oxa-10,13-diaza-bicyclo[14.3.1]icosa-1(20),16,18-triene-14-carbonyl)-amino]-2-oxo-hexanoylamino}-acetylamino)-phenyl-acetic acid tert-butyl ester
CID 10123403
(S)-3-(4-(2,5-dimethoxyphenyl)-4-oxobutanamido)-2-oxo-N-phenethyl-4-phenylbutanamide
CID 44581389
[2-(2,5-Dimethoxyphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2099008
[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate
CID 10460810
tert-butyl 2-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 44356776
tert-butyl 2-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 44356820
tert-butyl 2-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 44356821
methyl (2S)-2-[3-[2-[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]propanoylamino]-3-phenylpropanoate
CID 76313590
[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate
CID 127041942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891071) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is FBZDIJSVLXCMSI-UHQABBNDSA-N. The full InChI is InChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/b18-15+/t28-,29?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 651.76 g/mol, XLogP of 3.12, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).