(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C34H39F3N6O2 — CID 67369894

IUPAC(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2C(F)(F)F)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H39F3N6O2/c1-2-29(42-33(38)39)31-32(45)43(22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)20-19-26(41-31)21-40-30(44)18-17-25-15-9-10-16-28(25)34(35,36)37/h3-18,26-27,29,31,41H,2,19-22H2,1H3,(H,40,44)(H4,38,39,42)/b18-17+/t26-,29?,31-/m0/s1
InChIKeyBSXXKQFYYKNDHZ-OXWYFXIPSA-N
MW620.72 g/mol
LogP4.28
Rot. Bonds11

About (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67369894) has the molecular formula C34H39F3N6O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67369894
Molecular FormulaC34H39F3N6O2
Molecular Weight620.72 g/mol
Exact Mass620.31
IUPAC Name(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2C(F)(F)F)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H39F3N6O2/c1-2-29(42-33(38)39)31-32(45)43(22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)20-19-26(41-31)21-40-30(44)18-17-25-15-9-10-16-28(25)34(35,36)37/h3-18,26-27,29,31,41H,2,19-22H2,1H3,(H,40,44)(H4,38,39,42)/b18-17+/t26-,29?,31-/m0/s1
InChIKeyBSXXKQFYYKNDHZ-OXWYFXIPSA-N
XLogP4.28
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 67369894) is (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is CCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2C(F)(F)F)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BSXXKQFYYKNDHZ-OXWYFXIPSA-N. The full InChI is InChI=1S/C34H39F3N6O2/c1-2-29(42-33(38)39)31-32(45)43(22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)20-19-26(41-31)21-40-30(44)18-17-25-15-9-10-16-28(25)34(35,36)37/h3-18,26-27,29,31,41H,2,19-22H2,1H3,(H,40,44)(H4,38,39,42)/b18-17+/t26-,29?,31-/m0/s1.
What are the key properties of (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 620.72 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67369894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).