(2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

C33H47N5O7S — CID 146179357

About (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 146179357) has the molecular formula C33H47N5O7S and a molecular weight of 657.83 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 146179357
• Molecular Formula: C33H47N5O7S
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.32
• IUPAC Name: (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CNCCOCCOCCOc1cc(C(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2OC)C(C)C)on1
• InChI: InChI=1S/C33H47N5O7S/c1-21(2)30(28-19-29(37-45-28)44-17-16-43-15-14-42-13-11-34-5)33(40)38-12-7-8-26(38)32(39)36-22(3)25-10-9-24(18-27(25)41-6)31-23(4)35-20-46-31/h9-10,18-22,26,30,34H,7-8,11-17H2,1-6H3,(H,36,39)/t22-,26-,30?/m0/s1
• InChIKey: YLSCDTWJJHBVEK-BAGOCEBISA-N
• XLogP: 4.35
• TPSA: 137.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (CID 146179357) is (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is CNCCOCCOCCOc1cc(C(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2OC)C(C)C)on1.

What is the InChIKey of (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YLSCDTWJJHBVEK-BAGOCEBISA-N. The full InChI is InChI=1S/C33H47N5O7S/c1-21(2)30(28-19-29(37-45-28)44-17-16-43-15-14-42-13-11-34-5)33(40)38-12-7-8-26(38)32(39)36-22(3)25-10-9-24(18-27(25)41-6)31-23(4)35-20-46-31/h9-10,18-22,26,30,34H,7-8,11-17H2,1-6H3,(H,36,39)/t22-,26-,30?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 657.83 g/mol, XLogP of 4.35, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146179357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).