2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid

C35H44N2O3S2 — CID 23080373

IUPAC2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4ncc(C(C)(C)C)s4)c3)cc2)cc1
InChIInChI=1S/C35H44N2O3S2/c1-6-8-26(9-7-2)27-14-16-30(17-15-27)40-23-25-10-12-28(13-11-25)29-18-31(41-24-29)20-37(22-34(38)39)21-33-36-19-32(42-33)35(3,4)5/h10-19,24,26H,6-9,20-23H2,1-5H3,(H,38,39)
InChIKeyMDSIPAYWFPCUCT-UHFFFAOYSA-N
MW604.88 g/mol
LogP9.52
Rot. Bonds15

About 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid

2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid (PubChem CID 23080373) has the molecular formula C35H44N2O3S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
PubChem CID23080373
Molecular FormulaC35H44N2O3S2
Molecular Weight604.88 g/mol
Exact Mass604.28
IUPAC Name2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4ncc(C(C)(C)C)s4)c3)cc2)cc1
InChIInChI=1S/C35H44N2O3S2/c1-6-8-26(9-7-2)27-14-16-30(17-15-27)40-23-25-10-12-28(13-11-25)29-18-31(41-24-29)20-37(22-34(38)39)21-33-36-19-32(42-33)35(3,4)5/h10-19,24,26H,6-9,20-23H2,1-5H3,(H,38,39)
InChIKeyMDSIPAYWFPCUCT-UHFFFAOYSA-N
XLogP9.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655796
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 23080390
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 58655620
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080422
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080350
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid (CID 23080373) is 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4ncc(C(C)(C)C)s4)c3)cc2)cc1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The InChIKey is MDSIPAYWFPCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3S2/c1-6-8-26(9-7-2)27-14-16-30(17-15-27)40-23-25-10-12-28(13-11-25)29-18-31(41-24-29)20-37(22-34(38)39)21-33-36-19-32(42-33)35(3,4)5/h10-19,24,26H,6-9,20-23H2,1-5H3,(H,38,39).
What are the key properties of 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid has a molecular weight of 604.88 g/mol, XLogP of 9.52, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 23080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).