2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane

C29H33F3N4O8 — CID 70236329

IUPAC2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane
SMILESCOC(=O)c1cc(C=C(NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)ccc1CC(=O)O.N
InChIInChI=1S/C29H30F3N3O8.H3N/c1-17(36)33-24(14-19-6-9-20(15-25(37)38)22(13-19)28(41)42-2)26(39)34-23-5-3-4-12-35(27(23)40)16-18-7-10-21(11-8-18)43-29(30,31)32;/h6-11,13-14,23H,3-5,12,15-16H2,1-2H3,(H,33,36)(H,34,39)(H,37,38);1H3/t23-;/m0./s1
InChIKeyQLVKQIGTGPLIAA-BQAIUKQQSA-N
MW622.60 g/mol
LogP3.34
Rot. Bonds10

About 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane

2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane (PubChem CID 70236329) has the molecular formula C29H33F3N4O8 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane
PubChem CID70236329
Molecular FormulaC29H33F3N4O8
Molecular Weight622.60 g/mol
Exact Mass622.23
IUPAC Name2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane
SMILESCOC(=O)c1cc(C=C(NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)ccc1CC(=O)O.N
InChIInChI=1S/C29H30F3N3O8.H3N/c1-17(36)33-24(14-19-6-9-20(15-25(37)38)22(13-19)28(41)42-2)26(39)34-23-5-3-4-12-35(27(23)40)16-18-7-10-21(11-8-18)43-29(30,31)32;/h6-11,13-14,23H,3-5,12,15-16H2,1-2H3,(H,33,36)(H,34,39)(H,37,38);1H3/t23-;/m0./s1
InChIKeyQLVKQIGTGPLIAA-BQAIUKQQSA-N
XLogP3.34
TPSA186.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid
CID 70284683
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
CID 56643326
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
CID 87870078
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide;hydrochloride
CID 119792938
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119328833
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
CID 53488317
4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835672
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane?
The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane (CID 70236329) is 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane.
What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane?
The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane is COC(=O)c1cc(C=C(NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)ccc1CC(=O)O.N.
What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane?
The InChIKey is QLVKQIGTGPLIAA-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H30F3N3O8.H3N/c1-17(36)33-24(14-19-6-9-20(15-25(37)38)22(13-19)28(41)42-2)26(39)34-23-5-3-4-12-35(27(23)40)16-18-7-10-21(11-8-18)43-29(30,31)32;/h6-11,13-14,23H,3-5,12,15-16H2,1-2H3,(H,33,36)(H,34,39)(H,37,38);1H3/t23-;/m0./s1.
What are the key properties of 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane?
2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane has a molecular weight of 622.60 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane is sourced from PubChem (CID 70236329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).