methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate

C26H34N4O6 — CID 90294447

IUPACmethyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H34N4O6/c1-16(2)12-20(24(32)28-15-17-6-9-19(10-7-17)25(33)36-5)29-26(27)30-23(31)14-18-8-11-21(34-3)22(13-18)35-4/h6-11,13,16,20H,12,14-15H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t20-/m1/s1
InChIKeyJYRPISNJZQQDDE-HXUWFJFHSA-N
MW498.58 g/mol
LogP2.19
Rot. Bonds11

About methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate (PubChem CID 90294447) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
PubChem CID90294447
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Namemethyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H34N4O6/c1-16(2)12-20(24(32)28-15-17-6-9-19(10-7-17)25(33)36-5)29-26(27)30-23(31)14-18-8-11-21(34-3)22(13-18)35-4/h6-11,13,16,20H,12,14-15H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t20-/m1/s1
InChIKeyJYRPISNJZQQDDE-HXUWFJFHSA-N
XLogP2.19
TPSA141.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate with MolForge

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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-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
CID 90294650
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide
CID 158146710
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide
CID 123890136
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
CID 175058706
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 118583242
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
CID 175058709
2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid
CID 90285847
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate (CID 90294447) is methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate?
The InChIKey is JYRPISNJZQQDDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-16(2)12-20(24(32)28-15-17-6-9-19(10-7-17)25(33)36-5)29-26(27)30-23(31)14-18-8-11-21(34-3)22(13-18)35-4/h6-11,13,16,20H,12,14-15H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t20-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate has a molecular weight of 498.58 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate is sourced from PubChem (CID 90294447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).