(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H46N4O4S — CID 157375697

About (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 157375697) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 157375697
• Molecular Formula: C31H46N4O4S
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.32
• IUPAC Name: (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N4O4S/c1-21-28(40-20-34-21)23-13-11-22(12-14-23)18-33-29(38)27-17-25(37)19-35(27)30(39)26(31(2,3)4)16-24(36)10-8-6-5-7-9-15-32/h11-14,20,25-27,37H,5-10,15-19,32H2,1-4H3,(H,33,38)/t25-,26-,27+/m1/s1
• InChIKey: PHQKIQBXJRFKMT-PFBJBMPXSA-N
• XLogP: 4.62
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 157375697) is (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCN)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PHQKIQBXJRFKMT-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H46N4O4S/c1-21-28(40-20-34-21)23-13-11-22(12-14-23)18-33-29(38)27-17-25(37)19-35(27)30(39)26(31(2,3)4)16-24(36)10-8-6-5-7-9-15-32/h11-14,20,25-27,37H,5-10,15-19,32H2,1-4H3,(H,33,38)/t25-,26-,27+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 570.80 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157375697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).