(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide

C28H33F2N7O5 — CID 178028373

IUPAC(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide
SMILES[H]/N=C(C(=N\O)/C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1cc(C)cc(C)c1)\C1CC1
InChIInChI=1S/C28H33F2N7O5/c1-15-8-16(2)10-19(9-15)23(35-26(39)24(36-41)22(31)17-4-5-17)25(38)34-21-11-18(6-7-32-21)20(12-42-3)37-14-28(29,30)13-33-27(37)40/h6-11,17,20,23,31,41H,4-5,12-14H2,1-3H3,(H,33,40)(H,35,39)(H,32,34,38)/b31-22+,36-24+/t20-,23+/m1/s1
InChIKeyIXHJHFDIYIZAQB-CLBDVVTDSA-N
MW585.61 g/mol
LogP3.10
Rot. Bonds11

About (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide

(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide (PubChem CID 178028373) has the molecular formula C28H33F2N7O5 and a molecular weight of 585.61 g/mol. Its IUPAC name is (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide.

Molecular Properties

Compound Name(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide
PubChem CID178028373
Molecular FormulaC28H33F2N7O5
Molecular Weight585.61 g/mol
Exact Mass585.25
IUPAC Name(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide
SMILES[H]/N=C(C(=N\O)/C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1cc(C)cc(C)c1)\C1CC1
InChIInChI=1S/C28H33F2N7O5/c1-15-8-16(2)10-19(9-15)23(35-26(39)24(36-41)22(31)17-4-5-17)25(38)34-21-11-18(6-7-32-21)20(12-42-3)37-14-28(29,30)13-33-27(37)40/h6-11,17,20,23,31,41H,4-5,12-14H2,1-3H3,(H,33,40)(H,35,39)(H,32,34,38)/b31-22+,36-24+/t20-,23+/m1/s1
InChIKeyIXHJHFDIYIZAQB-CLBDVVTDSA-N
XLogP3.10
TPSA169.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide 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

N-[(1S)-1-(4-chlorophenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 178028510
N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxo-1-phenylethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 178028328
N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 178028356
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 171790788
N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3-fluorophenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 178028323
N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide
CID 178028431
2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one
CID 178028314
1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide
CID 178028460
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 178028471
2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 171790875
N-[(2S,6S)-1-[[4-[2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-6-methyl-1-oxononan-2-yl]-2-methylpyrazole-3-carboxamide
CID 171790493
(2S)-2-amino-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanamide
CID 171791017

Frequently Asked Questions

What is the IUPAC name of (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide?
The IUPAC name of (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide (CID 178028373) is (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide.
What is the SMILES notation for (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide?
The canonical SMILES for (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide is [H]/N=C(C(=N\O)/C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1cc(C)cc(C)c1)\C1CC1.
What is the InChIKey of (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide?
The InChIKey is IXHJHFDIYIZAQB-CLBDVVTDSA-N. The full InChI is InChI=1S/C28H33F2N7O5/c1-15-8-16(2)10-19(9-15)23(35-26(39)24(36-41)22(31)17-4-5-17)25(38)34-21-11-18(6-7-32-21)20(12-42-3)37-14-28(29,30)13-33-27(37)40/h6-11,17,20,23,31,41H,4-5,12-14H2,1-3H3,(H,33,40)(H,35,39)(H,32,34,38)/b31-22+,36-24+/t20-,23+/m1/s1.
What are the key properties of (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide?
(2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide has a molecular weight of 585.61 g/mol, XLogP of 3.10, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclopropyl-N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(3,5-dimethylphenyl)-2-oxoethyl]-2-hydroxyimino-3-iminopropanamide is sourced from PubChem (CID 178028373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).