(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide

C24H31FN4O4 — CID 90294689

IUPAC(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1cccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2ccc(F)c(OC)c2)c1
InChIInChI=1S/C24H31FN4O4/c1-15(2)10-20(23(31)27-14-17-8-9-19(25)21(12-17)33-4)28-24(26)29-22(30)13-16-6-5-7-18(11-16)32-3/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyVOAUDYNTSNCBNW-HXUWFJFHSA-N
MW458.53 g/mol
LogP2.55
Rot. Bonds10

About (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide

(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide (PubChem CID 90294689) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
PubChem CID90294689
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1cccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2ccc(F)c(OC)c2)c1
InChIInChI=1S/C24H31FN4O4/c1-15(2)10-20(23(31)27-14-17-8-9-19(25)21(12-17)33-4)28-24(26)29-22(30)13-16-6-5-7-18(11-16)32-3/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyVOAUDYNTSNCBNW-HXUWFJFHSA-N
XLogP2.55
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
3-((R)-2-Amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11180219
3-((R)-2-Amino-4-methyl-pentyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11236870
3-((S)-2-Amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11261195
3-((R)-2-Amino-propyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11751752
(R)-2-amino-4-(3-(difluoromethoxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25154200
2-Imino-5,5-bis(4-methoxyphenyl)-3-(piperidin-4-yl)imidazolidin-4-one
CID 76310282
2-Amino-3-cyclohexyl-5,5-bis(3-methoxyphenyl)imidazol-4-one
CID 76310285
2-Amino-3-cyclohexyl-5-phenyl-5-(3-phenylmethoxyphenyl)imidazol-4-one
CID 76313968
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide (CID 90294689) is (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide is COc1cccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2ccc(F)c(OC)c2)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The InChIKey is VOAUDYNTSNCBNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-15(2)10-20(23(31)27-14-17-8-9-19(25)21(12-17)33-4)28-24(26)29-22(30)13-16-6-5-7-18(11-16)32-3/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide has a molecular weight of 458.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 90294689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).