tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C31H40N6O7S3 — CID 11549365

About tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11549365) has the molecular formula C31H40N6O7S3 and a molecular weight of 704.90 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11549365
• Molecular Formula: C31H40N6O7S3
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.21
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCOC(=O)c1csc(C2=NC(c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](N)(c3nc(C(=O)OCC)cs3)CC2)n1
• InChI: InChI=1S/C31H40N6O7S3/c1-9-41-25(38)19-14-45-23(35-19)17-11-12-31(32,27-36-20(15-47-27)26(39)42-10-2)22(33-17)18-13-46-24(34-18)21-16(3)43-30(7,8)37(21)28(40)44-29(4,5)6/h13-16,21-22H,9-12,32H2,1-8H3/t16-,21+,22?,31-/m1/s1
• InChIKey: SCWJBPOVOUKBPT-XXMZNTTOSA-N
• XLogP: 6.02
• TPSA: 168.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 11549365) is tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1csc(C2=NC(c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](N)(c3nc(C(=O)OCC)cs3)CC2)n1.

What is the InChIKey of tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is SCWJBPOVOUKBPT-XXMZNTTOSA-N. The full InChI is InChI=1S/C31H40N6O7S3/c1-9-41-25(38)19-14-45-23(35-19)17-11-12-31(32,27-36-20(15-47-27)26(39)42-10-2)22(33-17)18-13-46-24(34-18)21-16(3)43-30(7,8)37(21)28(40)44-29(4,5)6/h13-16,21-22H,9-12,32H2,1-8H3/t16-,21+,22?,31-/m1/s1.

What are the key properties of tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 704.90 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[(3R)-3-amino-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11549365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).