cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate

C23H30ClN3O4S2 — CID 143574694

About cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate

cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate (PubChem CID 143574694) has the molecular formula C23H30ClN3O4S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate
• PubChem CID: 143574694
• Molecular Formula: C23H30ClN3O4S2
• Molecular Weight: 512.10 g/mol
• Exact Mass: 511.14
• IUPAC Name: cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate
• SMILES: Cc1nc(NC(=O)CCCN[C@@H](C)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)=O)c1
• InChI: InChI=1S/C23H30ClN3O4S2/c1-14-21(16-10-11-18(24)19(13-16)33(3)30)32-23(26-14)27-20(28)9-6-12-25-15(2)22(29)31-17-7-4-5-8-17/h10-11,13,15,17,25H,4-9,12H2,1-3H3,(H,26,27,28)/t15-,33?/m0/s1
• InChIKey: PRJQJYVEYAJCGW-CSRAAECXSA-N
• XLogP: 4.69
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.10
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate?

The IUPAC name of cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate (CID 143574694) is cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate.

What is the SMILES notation for cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate?

The canonical SMILES for cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate is Cc1nc(NC(=O)CCCN[C@@H](C)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)=O)c1.

What is the InChIKey of cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate?

The InChIKey is PRJQJYVEYAJCGW-CSRAAECXSA-N. The full InChI is InChI=1S/C23H30ClN3O4S2/c1-14-21(16-10-11-18(24)19(13-16)33(3)30)32-23(26-14)27-20(28)9-6-12-25-15(2)22(29)31-17-7-4-5-8-17/h10-11,13,15,17,25H,4-9,12H2,1-3H3,(H,26,27,28)/t15-,33?/m0/s1.

What are the key properties of cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate?

cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate has a molecular weight of 512.10 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate is sourced from PubChem (CID 143574694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).