ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate

C27H34BrN3O4 — CID 147709041

IUPACethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate
SMILES[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)C[C@@H](CC(=O)OCC)c2cc(Br)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C27H34BrN3O4/c1-5-35-25(33)14-20(19-11-21(27(2,3)4)15-22(28)12-19)13-23(32)16-31-26(34)18-8-6-7-17(9-18)10-24(29)30/h6-9,11-12,15,20H,5,10,13-14,16H2,1-4H3,(H3,29,30)(H,31,34)/t20-/m0/s1
InChIKeyGUIPIROIKCQLAF-FQEVSTJZSA-N
MW544.49 g/mol
LogP4.65
Rot. Bonds11

About ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate

ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate (PubChem CID 147709041) has the molecular formula C27H34BrN3O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate
PubChem CID147709041
Molecular FormulaC27H34BrN3O4
Molecular Weight544.49 g/mol
Exact Mass543.17
IUPAC Nameethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate
SMILES[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)C[C@@H](CC(=O)OCC)c2cc(Br)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C27H34BrN3O4/c1-5-35-25(33)14-20(19-11-21(27(2,3)4)15-22(28)12-19)13-23(32)16-31-26(34)18-8-6-7-17(9-18)10-24(29)30/h6-9,11-12,15,20H,5,10,13-14,16H2,1-4H3,(H3,29,30)(H,31,34)/t20-/m0/s1
InChIKeyGUIPIROIKCQLAF-FQEVSTJZSA-N
XLogP4.65
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate 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

ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 157083969
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 159893128
[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659208
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
CID 59127058
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
methyl 2-[(3-hexylbenzoyl)amino]acetate
CID 138465630
N-(3-amino-2,2-dimethylpropyl)-3-bromobenzamide
CID 115267254
ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate
CID 86709944
(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
CID 158979395

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate?
The IUPAC name of ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate (CID 147709041) is ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate.
What is the SMILES notation for ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate?
The canonical SMILES for ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate is [H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)C[C@@H](CC(=O)OCC)c2cc(Br)cc(C(C)(C)C)c2)c1.
What is the InChIKey of ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate?
The InChIKey is GUIPIROIKCQLAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34BrN3O4/c1-5-35-25(33)14-20(19-11-21(27(2,3)4)15-22(28)12-19)13-23(32)16-31-26(34)18-8-6-7-17(9-18)10-24(29)30/h6-9,11-12,15,20H,5,10,13-14,16H2,1-4H3,(H3,29,30)(H,31,34)/t20-/m0/s1.
What are the key properties of ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate?
ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate has a molecular weight of 544.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-3-(3-bromo-5-tert-butylphenyl)-5-oxohexanoate is sourced from PubChem (CID 147709041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).