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

C28H34N6O7S3 — CID 102146159

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

tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102146159) has the molecular formula C28H34N6O7S3 and a molecular weight of 662.82 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 102146159
• Molecular Formula: C28H34N6O7S3
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.17
• IUPAC Name: tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](N)(c3nc(C(=O)OC)cs3)CC2)n1
• InChI: InChI=1S/C28H34N6O7S3/c1-26(2,3)41-25(37)34-18(10-40-27(34,4)5)21-31-15(11-43-21)19-28(29,24-33-17(13-44-24)23(36)39-7)9-8-14(30-19)20-32-16(12-42-20)22(35)38-6/h11-13,18-19H,8-10,29H2,1-7H3/t18-,19+,28+/m0/s1
• InChIKey: MPFGYKXLTIWKEW-DORSKGMSSA-N
• XLogP: 4.85
• TPSA: 168.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	4.85
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)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102146159) is tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

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

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

The InChIKey is MPFGYKXLTIWKEW-DORSKGMSSA-N. The full InChI is InChI=1S/C28H34N6O7S3/c1-26(2,3)41-25(37)34-18(10-40-27(34,4)5)21-31-15(11-43-21)19-28(29,24-33-17(13-44-24)23(36)39-7)9-8-14(30-19)20-32-16(12-42-20)22(35)38-6/h11-13,18-19H,8-10,29H2,1-7H3/t18-,19+,28+/m0/s1.

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

tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 662.82 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102146159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).