1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H40N6O5 — CID 146520211

About 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520211) has the molecular formula C27H40N6O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146520211
• Molecular Formula: C27H40N6O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.31
• IUPAC Name: 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)NNC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C27H40N6O5/c1-16-21(38-15-29-16)18-10-8-17(9-11-18)13-28-23(35)20-12-19(34)14-33(20)24(36)22(26(2,3)4)30-25(37)31-32-27(5,6)7/h8-11,15,19-20,22,32,34H,12-14H2,1-7H3,(H,28,35)(H2,30,31,37)
• InChIKey: YEZPTUIBHOQSHO-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 148.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520211) is 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)NNC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YEZPTUIBHOQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5/c1-16-21(38-15-29-16)18-10-8-17(9-11-18)13-28-23(35)20-12-19(34)14-33(20)24(36)22(26(2,3)4)30-25(37)31-32-27(5,6)7/h8-11,15,19-20,22,32,34H,12-14H2,1-7H3,(H,28,35)(H2,30,31,37).

What are the key properties of 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(tert-butylamino)carbamoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).