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

C34H39F3N6O2 — CID 90809344

IUPACN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H39F3N6O2/c35-34(36,37)27-16-13-24(14-17-27)15-18-31(44)41-22-28-19-21-43(32(45)30(42-28)12-7-20-40-33(38)39)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-18,28-30,42H,7,12,19-23H2,(H,41,44)(H4,38,39,40)/t28-,30-/m0/s1
InChIKeyASGHMYKNPGYVBC-JDXGNMNLSA-N
MW620.72 g/mol
LogP4.28
Rot. Bonds12

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

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90809344) has the molecular formula C34H39F3N6O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID90809344
Molecular FormulaC34H39F3N6O2
Molecular Weight620.72 g/mol
Exact Mass620.31
IUPAC NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H39F3N6O2/c35-34(36,37)27-16-13-24(14-17-27)15-18-31(44)41-22-28-19-21-43(32(45)30(42-28)12-7-20-40-33(38)39)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-18,28-30,42H,7,12,19-23H2,(H,41,44)(H4,38,39,40)/t28-,30-/m0/s1
InChIKeyASGHMYKNPGYVBC-JDXGNMNLSA-N
XLogP4.28
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 90809344) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ASGHMYKNPGYVBC-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H39F3N6O2/c35-34(36,37)27-16-13-24(14-17-27)15-18-31(44)41-22-28-19-21-43(32(45)30(42-28)12-7-20-40-33(38)39)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-18,28-30,42H,7,12,19-23H2,(H,41,44)(H4,38,39,40)/t28-,30-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 620.72 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90809344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).