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

C28H35N5O4S — CID 167418689

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

(4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167418689) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167418689
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)NC(C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C28H35N5O4S/c1-16(18-7-9-19(10-8-18)22-17(2)30-15-38-22)31-24(35)21-13-20(34)14-33(21)25(36)23(27(3,4)5)32-26(37)28(29-6)11-12-28/h7-10,15-16,20-21,23,34H,11-14H2,1-5H3,(H,31,35)(H,32,37)/t16-,20+,21?,23?/m0/s1
• InChIKey: IJNDAYJVEUOUNN-FBLVSPJZSA-N
• XLogP: 3.24
• TPSA: 115.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.24
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 (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167418689) is (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [C-]#[N+]C1(C(=O)NC(C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

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

The InChIKey is IJNDAYJVEUOUNN-FBLVSPJZSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-16(18-7-9-19(10-8-18)22-17(2)30-15-38-22)31-24(35)21-13-20(34)14-33(21)25(36)23(27(3,4)5)32-26(37)28(29-6)11-12-28/h7-10,15-16,20-21,23,34H,11-14H2,1-5H3,(H,31,35)(H,32,37)/t16-,20+,21?,23?/m0/s1.

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

(4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167418689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).