1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C27H38N4O4S — CID 146292047

About 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146292047) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146292047
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC(=O)C(N)(CC)C(=O)N1CC(O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C27H38N4O4S/c1-5-7-8-9-23(33)27(28,6-2)26(35)31-15-21(32)14-22(31)25(34)30-17(3)19-10-12-20(13-11-19)24-18(4)29-16-36-24/h10-13,16-17,21-22,32H,5-9,14-15,28H2,1-4H3,(H,30,34)/t17-,21?,22?,27?/m0/s1
• InChIKey: MLLDHAOCGJXXPI-WMIHNSDKSA-N
• XLogP: 3.51
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146292047) is 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCCCC(=O)C(N)(CC)C(=O)N1CC(O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MLLDHAOCGJXXPI-WMIHNSDKSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-5-7-8-9-23(33)27(28,6-2)26(35)31-15-21(32)14-22(31)25(34)30-17(3)19-10-12-20(13-11-19)24-18(4)29-16-36-24/h10-13,16-17,21-22,32H,5-9,14-15,28H2,1-4H3,(H,30,34)/t17-,21?,22?,27?/m0/s1.

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

1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-ethyl-3-oxooctanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146292047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).