3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid

C30H36N4O4 — CID 20616319

IUPAC3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CCC(C)(C)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C30H36N4O4/c1-21-7-4-5-9-25(21)34-29(38)32-24-12-10-22(11-13-24)14-16-30(2,3)17-15-27(35)33-26(19-28(36)37)23-8-6-18-31-20-23/h4-13,18,20,26H,14-17,19H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyUZNJPVAUUHZRAZ-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.11
Rot. Bonds12

About 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 20616319) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID20616319
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CCC(C)(C)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C30H36N4O4/c1-21-7-4-5-9-25(21)34-29(38)32-24-12-10-22(11-13-24)14-16-30(2,3)17-15-27(35)33-26(19-28(36)37)23-8-6-18-31-20-23/h4-13,18,20,26H,14-17,19H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyUZNJPVAUUHZRAZ-UHFFFAOYSA-N
XLogP6.11
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600
3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 22316508
3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
CID 54129637
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851743
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 11762667
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
CID 21032484
3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19957604

Frequently Asked Questions

What is the IUPAC name of 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 20616319) is 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CCC(C)(C)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is UZNJPVAUUHZRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-21-7-4-5-9-25(21)34-29(38)32-24-12-10-22(11-13-24)14-16-30(2,3)17-15-27(35)33-26(19-28(36)37)23-8-6-18-31-20-23/h4-13,18,20,26H,14-17,19H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38).
What are the key properties of 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 516.64 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 20616319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).