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

C25H33FN4O5 — CID 90294431

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIInChI=1S/C25H33FN4O5/c1-15(2)10-19(24(32)28-14-17-6-8-18(26)21(12-17)34-4)29-25(27)30-23(31)13-16-7-9-20(33-3)22(11-16)35-5/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
InChIKeyDMSOTNGMODOHJR-LJQANCHMSA-N
MW488.56 g/mol
LogP2.56
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide (PubChem CID 90294431) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
PubChem CID90294431
Molecular FormulaC25H33FN4O5
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIInChI=1S/C25H33FN4O5/c1-15(2)10-19(24(32)28-14-17-6-8-18(26)21(12-17)34-4)29-25(27)30-23(31)13-16-7-9-20(33-3)22(11-16)35-5/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
InChIKeyDMSOTNGMODOHJR-LJQANCHMSA-N
XLogP2.56
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide (CID 90294431) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide is COc1cc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
The InChIKey is DMSOTNGMODOHJR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-15(2)10-19(24(32)28-14-17-6-8-18(26)21(12-17)34-4)29-25(27)30-23(31)13-16-7-9-20(33-3)22(11-16)35-5/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide has a molecular weight of 488.56 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 90294431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).