(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide

C25H34N4O4 — CID 90294427

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
SMILESCCC(C)CNC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N4O4/c1-5-17(2)16-27-24(31)20(13-18-9-7-6-8-10-18)28-25(26)29-23(30)15-19-11-12-21(32-3)22(14-19)33-4/h6-12,14,17,20H,5,13,15-16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t17?,20-/m1/s1
InChIKeyNORCLGIIIHAFDO-UUSAFJCLSA-N
MW454.57 g/mol
LogP2.45
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide (PubChem CID 90294427) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
PubChem CID90294427
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
SMILESCCC(C)CNC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N4O4/c1-5-17(2)16-27-24(31)20(13-18-9-7-6-8-10-18)28-25(26)29-23(30)15-19-11-12-21(32-3)22(14-19)33-4/h6-12,14,17,20H,5,13,15-16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t17?,20-/m1/s1
InChIKeyNORCLGIIIHAFDO-UUSAFJCLSA-N
XLogP2.45
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.45
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

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-(2-methylbutyl)pentanamide
CID 123582640
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
CID 175064485
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
CID 175058709
2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
CID 175058706
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175064484
2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 175059688
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
CID 123984961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide (CID 90294427) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide is CCC(C)CNC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide?
The InChIKey is NORCLGIIIHAFDO-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-5-17(2)16-27-24(31)20(13-18-9-7-6-8-10-18)28-25(26)29-23(30)15-19-11-12-21(32-3)22(14-19)33-4/h6-12,14,17,20H,5,13,15-16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t17?,20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 90294427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).