(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione

C33H49N3O4S — CID 160662947

About (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione

(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione (PubChem CID 160662947) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione
• PubChem CID: 160662947
• Molecular Formula: C33H49N3O4S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.34
• IUPAC Name: (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C33H49N3O4S/c1-23-31(41-22-35-23)25-15-12-24(13-16-25)14-17-30(39)29-20-27(38)21-36(29)32(40)28(33(2,3)4)19-26(37)11-9-7-5-6-8-10-18-34/h12-13,15-16,22,27-29,38H,5-11,14,17-21,34H2,1-4H3/t27-,28-,29+/m1/s1
• InChIKey: UGBYCWZDURVZKE-NLDZOOGBSA-N
• XLogP: 5.89
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione?

The IUPAC name of (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione (CID 160662947) is (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione.

What is the SMILES notation for (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione?

The canonical SMILES for (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCN)C(C)(C)C)cc1.

What is the InChIKey of (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione?

The InChIKey is UGBYCWZDURVZKE-NLDZOOGBSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-23-31(41-22-35-23)25-15-12-24(13-16-25)14-17-30(39)29-20-27(38)21-36(29)32(40)28(33(2,3)4)19-26(37)11-9-7-5-6-8-10-18-34/h12-13,15-16,22,27-29,38H,5-11,14,17-21,34H2,1-4H3/t27-,28-,29+/m1/s1.

What are the key properties of (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione?

(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione has a molecular weight of 583.84 g/mol, XLogP of 5.89, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione is sourced from PubChem (CID 160662947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).