ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid

C29H35N3O5 — CID 158602731

IUPACethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(OCCCCC(=O)O)c2)cc1
InChIInChI=1S/C27H29N3O5.C2H6/c1-19-7-2-3-10-24(19)30-27(34)29-21-14-12-20(13-15-21)17-25(31)28-22-8-6-9-23(18-22)35-16-5-4-11-26(32)33;1-2/h2-3,6-10,12-15,18H,4-5,11,16-17H2,1H3,(H,28,31)(H,32,33)(H2,29,30,34);1-2H3
InChIKeyHVVNYNFYTRVOHK-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.48
Rot. Bonds11

About ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid

ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid (PubChem CID 158602731) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid.

Molecular Properties

Compound Nameethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
PubChem CID158602731
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nameethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(OCCCCC(=O)O)c2)cc1
InChIInChI=1S/C27H29N3O5.C2H6/c1-19-7-2-3-10-24(19)30-27(34)29-21-14-12-20(13-15-21)17-25(31)28-22-8-6-9-23(18-22)35-16-5-4-11-26(32)33;1-2/h2-3,6-10,12-15,18H,4-5,11,16-17H2,1H3,(H,28,31)(H,32,33)(H2,29,30,34);1-2H3
InChIKeyHVVNYNFYTRVOHK-UHFFFAOYSA-N
XLogP6.48
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
methyl 2-[[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]carbamoylamino]acetate
CID 11145392
N-(3-heptoxyphenyl)-2-(2-methylphenyl)acetamide
CID 43877403
5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid
CID 20616436
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 91490527
3-(3-chlorophenoxy)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 55766234
2-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123541
ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 159320294
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid?
The IUPAC name of ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid (CID 158602731) is ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid.
What is the SMILES notation for ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid?
The canonical SMILES for ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid is CC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(OCCCCC(=O)O)c2)cc1.
What is the InChIKey of ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid?
The InChIKey is HVVNYNFYTRVOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C2H6/c1-19-7-2-3-10-24(19)30-27(34)29-21-14-12-20(13-15-21)17-25(31)28-22-8-6-9-23(18-22)35-16-5-4-11-26(32)33;1-2/h2-3,6-10,12-15,18H,4-5,11,16-17H2,1H3,(H,28,31)(H,32,33)(H2,29,30,34);1-2H3.
What are the key properties of ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid?
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid has a molecular weight of 505.62 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid is sourced from PubChem (CID 158602731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).