tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H33ClN6O7 — CID 68952596

About tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 68952596) has the molecular formula C34H33ClN6O7 and a molecular weight of 673.13 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 68952596
• Molecular Formula: C34H33ClN6O7
• Molecular Weight: 673.13 g/mol
• Exact Mass: 672.21
• IUPAC Name: tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
• InChI: InChI=1S/C34H33ClN6O7/c1-34(2,3)47-33(44)41-14-6-9-27(41)31(42)38-22-8-5-7-20(15-22)24-17-26(23-11-10-21(35)16-29(23)46-19-45-4)39-30(25(24)18-36)40-32(43)28-12-13-37-48-28/h5,7-8,10-13,15-17,27H,6,9,14,19H2,1-4H3,(H,38,42)(H,39,40,43)/t27-/m1/s1
• InChIKey: ISAJEWCIRCFTIC-HHHXNRCGSA-N
• XLogP: 6.50
• TPSA: 168.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 68952596) is tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1.

What is the InChIKey of tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ISAJEWCIRCFTIC-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33ClN6O7/c1-34(2,3)47-33(44)41-14-6-9-27(41)31(42)38-22-8-5-7-20(15-22)24-17-26(23-11-10-21(35)16-29(23)46-19-45-4)39-30(25(24)18-36)40-32(43)28-12-13-37-48-28/h5,7-8,10-13,15-17,27H,6,9,14,19H2,1-4H3,(H,38,42)(H,39,40,43)/t27-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 673.13 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68952596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).