(2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C34H50N4O3S — CID 175609087

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175609087) has the molecular formula C34H50N4O3S and a molecular weight of 594.87 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175609087
• Molecular Formula: C34H50N4O3S
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.36
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#CCCCCCCCCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C34H50N4O3S/c1-7-8-9-10-11-12-13-14-15-20-35-31(34(4,5)6)33(41)38-22-28(39)21-29(38)32(40)37-24(2)26-16-18-27(19-17-26)30-25(3)36-23-42-30/h1,16-19,23-24,28-29,31,35,39H,8-15,20-22H2,2-6H3,(H,37,40)/t24-,28+,29-,31+/m0/s1
• InChIKey: HGVQULPCZSKGEO-IZJJXFGPSA-N
• XLogP: 6.02
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175609087) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#CCCCCCCCCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HGVQULPCZSKGEO-IZJJXFGPSA-N. The full InChI is InChI=1S/C34H50N4O3S/c1-7-8-9-10-11-12-13-14-15-20-35-31(34(4,5)6)33(41)38-22-28(39)21-29(38)32(40)37-24(2)26-16-18-27(19-17-26)30-25(3)36-23-42-30/h1,16-19,23-24,28-29,31,35,39H,8-15,20-22H2,2-6H3,(H,37,40)/t24-,28+,29-,31+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 594.87 g/mol, XLogP of 6.02, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(undec-10-ynylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175609087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).