tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate

C30H36ClN3O4 — CID 166706507

IUPACtert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate
SMILES[H]/N=C(/Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CC(=O)/C=C2/CCCN(C(=O)OC(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C30H36ClN3O4/c1-20-19-34(29(37)38-30(2,3)4)15-5-6-23(20)18-26(35)16-21-9-13-25(14-10-21)33-28(36)27(32)17-22-7-11-24(31)12-8-22/h7-14,18,20,32H,5-6,15-17,19H2,1-4H3,(H,33,36)/b23-18-,32-27-/t20-/m1/s1
InChIKeyYRGWIWMVJXGQHB-OQDYYVSDSA-N
MW538.09 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate

tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate (PubChem CID 166706507) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate
PubChem CID166706507
Molecular FormulaC30H36ClN3O4
Molecular Weight538.09 g/mol
Exact Mass537.24
IUPAC Nametert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate
SMILES[H]/N=C(/Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CC(=O)/C=C2/CCCN(C(=O)OC(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C30H36ClN3O4/c1-20-19-34(29(37)38-30(2,3)4)15-5-6-23(20)18-26(35)16-21-9-13-25(14-10-21)33-28(36)27(32)17-22-7-11-24(31)12-8-22/h7-14,18,20,32H,5-6,15-17,19H2,1-4H3,(H,33,36)/b23-18-,32-27-/t20-/m1/s1
InChIKeyYRGWIWMVJXGQHB-OQDYYVSDSA-N
XLogP6.25
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate (CID 166706507) is tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate is [H]/N=C(/Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CC(=O)/C=C2/CCCN(C(=O)OC(C)(C)C)C[C@H]2C)cc1.
What is the InChIKey of tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate?
The InChIKey is YRGWIWMVJXGQHB-OQDYYVSDSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-20-19-34(29(37)38-30(2,3)4)15-5-6-23(20)18-26(35)16-21-9-13-25(14-10-21)33-28(36)27(32)17-22-7-11-24(31)12-8-22/h7-14,18,20,32H,5-6,15-17,19H2,1-4H3,(H,33,36)/b23-18-,32-27-/t20-/m1/s1.
What are the key properties of tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate?
tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate has a molecular weight of 538.09 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate is sourced from PubChem (CID 166706507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).