3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

C30H30N2O4S — CID 22502407

IUPAC3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C30H30N2O4S/c33-29(34)17-19-31-30(35)28-16-15-27(37-28)22-32(20-18-23-7-3-1-4-8-23)21-24-11-13-26(14-12-24)36-25-9-5-2-6-10-25/h1-16H,17-22H2,(H,31,35)(H,33,34)
InChIKeyNFOWNQDWLITOOB-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.99
Rot. Bonds13

About 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 22502407) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID22502407
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C30H30N2O4S/c33-29(34)17-19-31-30(35)28-16-15-27(37-28)22-32(20-18-23-7-3-1-4-8-23)21-24-11-13-26(14-12-24)36-25-9-5-2-6-10-25/h1-16H,17-22H2,(H,31,35)(H,33,34)
InChIKeyNFOWNQDWLITOOB-UHFFFAOYSA-N
XLogP5.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic 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

3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
5-phenoxy-N-(2-phenylethyl)furan-2-carboxamide
CID 75361139
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
N-[(4-phenoxyphenyl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315725
3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22502121
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22501860
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484767

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (CID 22502407) is 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CCc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is NFOWNQDWLITOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c33-29(34)17-19-31-30(35)28-16-15-27(37-28)22-32(20-18-23-7-3-1-4-8-23)21-24-11-13-26(14-12-24)36-25-9-5-2-6-10-25/h1-16H,17-22H2,(H,31,35)(H,33,34).
What are the key properties of 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 514.65 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22502407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).