(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H39N3O3S2 — CID 57122493

IUPAC(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCc1ccccc1N(Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)Cc1cncs1
InChIInChI=1S/C34H39N3O3S2/c1-4-5-11-26-12-7-9-14-32(26)37(22-27-20-35-23-42-27)21-25-15-16-29(30(19-25)28-13-8-6-10-24(28)2)33(38)36-31(34(39)40)17-18-41-3/h6-10,12-16,19-20,23,31H,4-5,11,17-18,21-22H2,1-3H3,(H,36,38)(H,39,40)/t31-/m0/s1
InChIKeyUNKQFZWTAOTUFA-HKBQPEDESA-N
MW601.84 g/mol
LogP7.60
Rot. Bonds15

About (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57122493) has the molecular formula C34H39N3O3S2 and a molecular weight of 601.84 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID57122493
Molecular FormulaC34H39N3O3S2
Molecular Weight601.84 g/mol
Exact Mass601.24
IUPAC Name(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCc1ccccc1N(Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)Cc1cncs1
InChIInChI=1S/C34H39N3O3S2/c1-4-5-11-26-12-7-9-14-32(26)37(22-27-20-35-23-42-27)21-25-15-16-29(30(19-25)28-13-8-6-10-24(28)2)33(38)36-31(34(39)40)17-18-41-3/h6-10,12-16,19-20,23,31H,4-5,11,17-18,21-22H2,1-3H3,(H,36,38)(H,39,40)/t31-/m0/s1
InChIKeyUNKQFZWTAOTUFA-HKBQPEDESA-N
XLogP7.60
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281992
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603
(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57201954
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610
2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699616
2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623441
(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90825504
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 57122493) is (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCc1ccccc1N(Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)Cc1cncs1.
What is the InChIKey of (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UNKQFZWTAOTUFA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39N3O3S2/c1-4-5-11-26-12-7-9-14-32(26)37(22-27-20-35-23-42-27)21-25-15-16-29(30(19-25)28-13-8-6-10-24(28)2)33(38)36-31(34(39)40)17-18-41-3/h6-10,12-16,19-20,23,31H,4-5,11,17-18,21-22H2,1-3H3,(H,36,38)(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 601.84 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57122493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).