(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

C23H35FN4O3 — CID 90285932

IUPAC(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)ccc1F
InChIInChI=1S/C23H35FN4O3/c1-15(2)14-26-22(30)19(11-16-7-5-4-6-8-16)27-23(25)28-21(29)13-17-9-10-18(24)20(12-17)31-3/h9-10,12,15-16,19H,4-8,11,13-14H2,1-3H3,(H,26,30)(H3,25,27,28,29)/t19-/m1/s1
InChIKeyFNJBFLKWBYGODX-LJQANCHMSA-N
MW434.56 g/mol
LogP2.92
Rot. Bonds9

About (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 90285932) has the molecular formula C23H35FN4O3 and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID90285932
Molecular FormulaC23H35FN4O3
Molecular Weight434.56 g/mol
Exact Mass434.27
IUPAC Name(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)ccc1F
InChIInChI=1S/C23H35FN4O3/c1-15(2)14-26-22(30)19(11-16-7-5-4-6-8-16)27-23(25)28-21(29)13-17-9-10-18(24)20(12-17)31-3/h9-10,12,15-16,19H,4-8,11,13-14H2,1-3H3,(H,26,30)(H3,25,27,28,29)/t19-/m1/s1
InChIKeyFNJBFLKWBYGODX-LJQANCHMSA-N
XLogP2.92
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-Dimethoxybenzyl)-Nalpha-{n-[(3,4-Dimethoxyphenyl)acetyl]carbamimidoyl}-D-Phenylalaninamide
CID 76871908
Capped tripeptide aldehyde inhibitor, 21
CID 24971350
2-(3-methoxyphenyl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 2101221
2-Amino-3-cyclohexyl-5,5-bis(3-methoxyphenyl)imidazol-4-one
CID 76310285
2-Amino-3-cyclohexyl-5-(3-methoxyphenyl)-5-phenylimidazol-4-one
CID 76317508
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285136
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 90285987
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 90294431
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide
CID 118576102
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propanamide
CID 118576345
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide
CID 118583234
1-(2,6-Difluoro-benzyl)-3-[(S)-2-(1-ethyl-propylamino)-propyl]-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 9983568

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 90285932) is (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is COc1cc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is FNJBFLKWBYGODX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H35FN4O3/c1-15(2)14-26-22(30)19(11-16-7-5-4-6-8-16)27-23(25)28-21(29)13-17-9-10-18(24)20(12-17)31-3/h9-10,12,15-16,19H,4-8,11,13-14H2,1-3H3,(H,26,30)(H3,25,27,28,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 434.56 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90285932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).