(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide

C23H28N6O3S — CID 176648074

About (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 176648074) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 176648074
• Molecular Formula: C23H28N6O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.19
• IUPAC Name: (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N=[N+]=[N-])C(C)C)CC2)cc1
• InChI: InChI=1S/C23H28N6O3S/c1-13(2)19(27-28-24)22(32)29-11-17(30)10-18(29)21(31)26-23(8-9-23)16-6-4-15(5-7-16)20-14(3)25-12-33-20/h4-7,12-13,17-19,30H,8-11H2,1-3H3,(H,26,31)/t17-,18+,19+/m1/s1
• InChIKey: HKNHTAXVDBVHER-QYZOEREBSA-N
• XLogP: 3.52
• TPSA: 131.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide (CID 176648074) is (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N=[N+]=[N-])C(C)C)CC2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is HKNHTAXVDBVHER-QYZOEREBSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-13(2)19(27-28-24)22(32)29-11-17(30)10-18(29)21(31)26-23(8-9-23)16-6-4-15(5-7-16)20-14(3)25-12-33-20/h4-7,12-13,17-19,30H,8-11H2,1-3H3,(H,26,31)/t17-,18+,19+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176648074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).