(2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C35H52N4O5S — CID 170429765

About (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170429765) has the molecular formula C35H52N4O5S and a molecular weight of 640.89 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)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-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170429765
• Molecular Formula: C35H52N4O5S
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.37
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H52N4O5S/c1-24(26-16-18-27(19-17-26)31-25(2)36-23-45-31)37-33(43)29-21-28(41)22-39(29)34(44)32(35(3,4)5)38-30(42)15-13-11-9-7-6-8-10-12-14-20-40/h16-20,23-24,28-29,32,41H,6-15,21-22H2,1-5H3,(H,37,43)(H,38,42)/t24-,28+,29-,32?/m0/s1
• InChIKey: SYNPCWRRGXNMFP-YNYKYIHGSA-N
• XLogP: 5.89
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)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-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170429765) is (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)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-[3,3-dimethyl-2-(12-oxododecanoylamino)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-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC=O)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SYNPCWRRGXNMFP-YNYKYIHGSA-N. The full InChI is InChI=1S/C35H52N4O5S/c1-24(26-16-18-27(19-17-26)31-25(2)36-23-45-31)37-33(43)29-21-28(41)22-39(29)34(44)32(35(3,4)5)38-30(42)15-13-11-9-7-6-8-10-12-14-20-40/h16-20,23-24,28-29,32,41H,6-15,21-22H2,1-5H3,(H,37,43)(H,38,42)/t24-,28+,29-,32?/m0/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 640.89 g/mol, XLogP of 5.89, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170429765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).