(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide

C30H39N5O4S — CID 171447578

About (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 171447578) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 171447578
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(c2ccc(-c3scnc3C)cc2)C(C)C)C(C)(C)C)CC1
• InChI: InChI=1S/C30H39N5O4S/c1-17(2)23(19-8-10-20(11-9-19)24-18(3)32-16-40-24)33-26(37)22-14-21(36)15-35(22)27(38)25(29(4,5)6)34-28(39)30(31-7)12-13-30/h8-11,16-17,21-23,25,36H,12-15H2,1-6H3,(H,33,37)(H,34,39)/t21-,22+,23?,25-/m1/s1
• InChIKey: PRACCJXVJNBGJL-KMBIXFLUSA-N
• XLogP: 3.88
• TPSA: 115.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 171447578) is (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(c2ccc(-c3scnc3C)cc2)C(C)C)C(C)(C)C)CC1.

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

The InChIKey is PRACCJXVJNBGJL-KMBIXFLUSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-17(2)23(19-8-10-20(11-9-19)24-18(3)32-16-40-24)33-26(37)22-14-21(36)15-35(22)27(38)25(29(4,5)6)34-28(39)30(31-7)12-13-30/h8-11,16-17,21-23,25,36H,12-15H2,1-6H3,(H,33,37)(H,34,39)/t21-,22+,23?,25-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 565.74 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171447578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).