2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C33H41N3O7 — CID 121460130

IUPAC2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(=O)NCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C33H41N3O7/c1-21(2)14-28(33(39)40)36-32(38)19-35-31(37)18-34-17-27-29(41-4)15-25(16-30(27)42-5)43-20-24-12-9-13-26(22(24)3)23-10-7-6-8-11-23/h6-13,15-16,21,28,34H,14,17-20H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyUNAUEYAHPNNWAF-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.08
Rot. Bonds16

About 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 121460130) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID121460130
Molecular FormulaC33H41N3O7
Molecular Weight591.71 g/mol
Exact Mass591.29
IUPAC Name2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(=O)NCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C33H41N3O7/c1-21(2)14-28(33(39)40)36-32(38)19-35-31(37)18-34-17-27-29(41-4)15-25(16-30(27)42-5)43-20-24-12-9-13-26(22(24)3)23-10-7-6-8-11-23/h6-13,15-16,21,28,34H,14,17-20H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyUNAUEYAHPNNWAF-UHFFFAOYSA-N
XLogP4.08
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-(2-((2,6-Dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)amino)ethyl)acetamide
CID 117941658
Bms-1
CID 91663303
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-methoxyphenoxy)methyl]phenyl}propanoic acid
CID 23017699
N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
CID 117942007
(2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155522280
(2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155566581
(2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155569410
N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540512
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 71540514
2-[[2,6-Dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 117941533
US9872852, Example 103
CID 117941635
US9872852, Example 243
CID 117941776

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 121460130) is 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid is COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(=O)NCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is UNAUEYAHPNNWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-21(2)14-28(33(39)40)36-32(38)19-35-31(37)18-34-17-27-29(41-4)15-25(16-30(27)42-5)43-20-24-12-9-13-26(22(24)3)23-10-7-6-8-11-23/h6-13,15-16,21,28,34H,14,17-20H2,1-5H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 591.71 g/mol, XLogP of 4.08, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 121460130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).