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

C31H38N6O3S2 — CID 162698095

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

(2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698095) has the molecular formula C31H38N6O3S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)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-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698095
• Molecular Formula: C31H38N6O3S2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.24
• IUPAC Name: (2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NCc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1C1CN(C(C)C)C1
• InChI: InChI=1S/C31H38N6O3S2/c1-18(2)36-14-22(15-36)24-11-20(6-7-21(24)12-33-19(3)38)27-13-34-30(42-27)23-16-37(17-23)31(40)26-8-9-28(41-26)35-29(39)25-5-4-10-32-25/h6-9,11,13,18,22-23,25,32H,4-5,10,12,14-17H2,1-3H3,(H,33,38)(H,35,39)/t25-/m0/s1
• InChIKey: PNJWQUWOTJMNHT-VWLOTQADSA-N
• XLogP: 4.25
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)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-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698095) is (2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)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-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)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-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is CC(=O)NCc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1C1CN(C(C)C)C1.

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

The InChIKey is PNJWQUWOTJMNHT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38N6O3S2/c1-18(2)36-14-22(15-36)24-11-20(6-7-21(24)12-33-19(3)38)27-13-34-30(42-27)23-16-37(17-23)31(40)26-8-9-28(41-26)35-29(39)25-5-4-10-32-25/h6-9,11,13,18,22-23,25,32H,4-5,10,12,14-17H2,1-3H3,(H,33,38)(H,35,39)/t25-/m0/s1.

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

(2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 606.82 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-(acetamidomethyl)-3-(1-propan-2-ylazetidin-3-yl)phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).