(2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C28H28N6O3S3 — CID 162698110

About (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698110) has the molecular formula C28H28N6O3S3 and a molecular weight of 592.77 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698110
• Molecular Formula: C28H28N6O3S3
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.14
• IUPAC Name: (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(CCc1nccs1)Nc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1
• InChI: InChI=1S/C28H28N6O3S3/c35-23(8-10-24-30-12-13-38-24)32-19-5-3-17(4-6-19)22-14-31-27(40-22)18-15-34(16-18)28(37)21-7-9-25(39-21)33-26(36)20-2-1-11-29-20/h3-7,9,12-14,18,20,29H,1-2,8,10-11,15-16H2,(H,32,35)(H,33,36)/t20-/m0/s1
• InChIKey: FXXUAZHMJGUTAU-FQEVSTJZSA-N
• XLogP: 4.83
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698110) is (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(CCc1nccs1)Nc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1.

What is the InChIKey of (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FXXUAZHMJGUTAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N6O3S3/c35-23(8-10-24-30-12-13-38-24)32-19-5-3-17(4-6-19)22-14-31-27(40-22)18-15-34(16-18)28(37)21-7-9-25(39-21)33-26(36)20-2-1-11-29-20/h3-7,9,12-14,18,20,29H,1-2,8,10-11,15-16H2,(H,32,35)(H,33,36)/t20-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 592.77 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).