3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid

C31H36N4O6 — CID 22316527

IUPAC3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CC(C)C)cc1
InChIInChI=1S/C31H36N4O6/c1-20(2)17-22(30(39)35-27(19-29(37)38)21-9-15-26(41-3)16-10-21)18-28(36)32-24-11-13-25(14-12-24)34-31(40)33-23-7-5-4-6-8-23/h4-16,20,22,27H,17-19H2,1-3H3,(H,32,36)(H,35,39)(H,37,38)(H2,33,34,40)
InChIKeyYDVOFYQFKJRBSU-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.66
Rot. Bonds13

About 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid

3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid (PubChem CID 22316527) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
PubChem CID22316527
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CC(C)C)cc1
InChIInChI=1S/C31H36N4O6/c1-20(2)17-22(30(39)35-27(19-29(37)38)21-9-15-26(41-3)16-10-21)18-28(36)32-24-11-13-25(14-12-24)34-31(40)33-23-7-5-4-6-8-23/h4-16,20,22,27H,17-19H2,1-3H3,(H,32,36)(H,35,39)(H,37,38)(H2,33,34,40)
InChIKeyYDVOFYQFKJRBSU-UHFFFAOYSA-N
XLogP5.66
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
CID 162177214
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 30685077
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
CID 58599270
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid (CID 22316527) is 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CC(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid?
The InChIKey is YDVOFYQFKJRBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-20(2)17-22(30(39)35-27(19-29(37)38)21-9-15-26(41-3)16-10-21)18-28(36)32-24-11-13-25(14-12-24)34-31(40)33-23-7-5-4-6-8-23/h4-16,20,22,27H,17-19H2,1-3H3,(H,32,36)(H,35,39)(H,37,38)(H2,33,34,40).
What are the key properties of 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid?
3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid has a molecular weight of 560.65 g/mol, XLogP of 5.66, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 22316527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).