3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

C29H42N4O3 — CID 135138868

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3CC(=O)N(C)CC(C)(C)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C29H42N4O3/c1-18-9-10-20(13-21(18)14-33-15-24(34)32(8)16-28(3,4)17-33)25(29(5,6)27(35)36)22-11-12-23(31-7)26(30)19(22)2/h9-13,25,31H,14-17,30H2,1-8H3,(H,35,36)
InChIKeyVKJIZBDPNAKARK-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.47
Rot. Bonds7

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (PubChem CID 135138868) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
PubChem CID135138868
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3CC(=O)N(C)CC(C)(C)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C29H42N4O3/c1-18-9-10-20(13-21(18)14-33-15-24(34)32(8)16-28(3,4)17-33)25(29(5,6)27(35)36)22-11-12-23(31-7)26(30)19(22)2/h9-13,25,31H,14-17,30H2,1-8H3,(H,35,36)
InChIKeyVKJIZBDPNAKARK-UHFFFAOYSA-N
XLogP4.47
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-((S)-3-((S)-2-(methylamino)propanamido)-5-((2-methylnaphthalen-1-yl)methyl)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-1-yl)-6-oxohexanoic acid hydrochloride
CID 118076789
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580694
4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
CID 21478458
4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
CID 21478462
2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 21478464
2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 21478468
4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
CID 21478479
3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369033
3-[3-[8-Methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid
CID 118586702
3-[4-[Bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587728
3-[4-[Amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142261

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (CID 135138868) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid is CNc1ccc(C(c2ccc(C)c(CN3CC(=O)N(C)CC(C)(C)C3)c2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is VKJIZBDPNAKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-18-9-10-20(13-21(18)14-33-15-24(34)32(8)16-28(3,4)17-33)25(29(5,6)27(35)36)22-11-12-23(31-7)26(30)19(22)2/h9-13,25,31H,14-17,30H2,1-8H3,(H,35,36).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 494.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 135138868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).