N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide

C33H38F2N6O2 — CID 90815320

IUPACN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2c(F)cccc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H38F2N6O2/c34-28-13-7-14-29(35)26(28)16-17-31(42)39-21-25-18-20-41(32(43)30(40-25)15-8-19-38-33(36)37)22-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-14,16-17,25,27,30,40H,8,15,18-22H2,(H,39,42)(H4,36,37,38)/t25-,30-/m0/s1
InChIKeyZZPYJOPHCYOACQ-QCDSWUKFSA-N
MW588.70 g/mol
LogP3.54
Rot. Bonds12

About N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide (PubChem CID 90815320) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)prop-2-enamide
PubChem CID90815320
Molecular FormulaC33H38F2N6O2
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2c(F)cccc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H38F2N6O2/c34-28-13-7-14-29(35)26(28)16-17-31(42)39-21-25-18-20-41(32(43)30(40-25)15-8-19-38-33(36)37)22-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-14,16-17,25,27,30,40H,8,15,18-22H2,(H,39,42)(H4,36,37,38)/t25-,30-/m0/s1
InChIKeyZZPYJOPHCYOACQ-QCDSWUKFSA-N
XLogP3.54
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.54
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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)prop-2-enamide (CID 90815320) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)prop-2-enamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2c(F)cccc2F)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-(2,6-difluorophenyl)prop-2-enamide?
The InChIKey is ZZPYJOPHCYOACQ-QCDSWUKFSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c34-28-13-7-14-29(35)26(28)16-17-31(42)39-21-25-18-20-41(32(43)30(40-25)15-8-19-38-33(36)37)22-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-14,16-17,25,27,30,40H,8,15,18-22H2,(H,39,42)(H4,36,37,38)/t25-,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-(2,6-difluorophenyl)prop-2-enamide?
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,6-difluorophenyl)prop-2-enamide has a molecular weight of 588.70 g/mol, XLogP of 3.54, 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-(2,6-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 90815320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).