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

C31H31N5O3S2 — CID 162698092

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

(2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698092) has the molecular formula C31H31N5O3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]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-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698092
• Molecular Formula: C31H31N5O3S2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.19
• IUPAC Name: (2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Cc1ccccc1)NCc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1
• InChI: InChI=1S/C31H31N5O3S2/c37-27(15-20-5-2-1-3-6-20)33-16-21-8-10-22(11-9-21)26-17-34-30(41-26)23-18-36(19-23)31(39)25-12-13-28(40-25)35-29(38)24-7-4-14-32-24/h1-3,5-6,8-13,17,23-24,32H,4,7,14-16,18-19H2,(H,33,37)(H,35,38)/t24-/m0/s1
• InChIKey: QOZAQBBPZRYTFL-DEOSSOPVSA-N
• XLogP: 4.66
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]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-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698092) is (2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]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-[[(2-phenylacetyl)amino]methyl]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-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Cc1ccccc1)NCc1ccc(-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-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QOZAQBBPZRYTFL-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31N5O3S2/c37-27(15-20-5-2-1-3-6-20)33-16-21-8-10-22(11-9-21)26-17-34-30(41-26)23-18-36(19-23)31(39)25-12-13-28(40-25)35-29(38)24-7-4-14-32-24/h1-3,5-6,8-13,17,23-24,32H,4,7,14-16,18-19H2,(H,33,37)(H,35,38)/t24-/m0/s1.

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

(2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 585.76 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).