tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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

C34H43N9O8S3 — CID 11693506

About tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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 11693506) has the molecular formula C34H43N9O8S3 and a molecular weight of 801.97 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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: 11693506
• Molecular Formula: C34H43N9O8S3
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.24
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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(NC(=O)[C@H](C)N=[N+]=[N-])(c3nc(C(=O)OCC)cs3)CC2)n1
• InChI: InChI=1S/C34H43N9O8S3/c1-10-48-28(45)21-15-52-26(38-21)19-12-13-34(40-25(44)17(3)41-42-35,30-39-22(16-54-30)29(46)49-11-2)24(36-19)20-14-53-27(37-20)23-18(4)50-33(8,9)43(23)31(47)51-32(5,6)7/h14-18,23-24H,10-13H2,1-9H3,(H,40,44)/t17-,18+,23-,24?,34?/m0/s1
• InChIKey: RLCHSJAKOYXXGO-TVBZRHGBSA-N
• XLogP: 6.88
• TPSA: 220.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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 11693506) is tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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(NC(=O)[C@H](C)N=[N+]=[N-])(c3nc(C(=O)OCC)cs3)CC2)n1.

What is the InChIKey of tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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 RLCHSJAKOYXXGO-TVBZRHGBSA-N. The full InChI is InChI=1S/C34H43N9O8S3/c1-10-48-28(45)21-15-52-26(38-21)19-12-13-34(40-25(44)17(3)41-42-35,30-39-22(16-54-30)29(46)49-11-2)24(36-19)20-14-53-27(37-20)23-18(4)50-33(8,9)43(23)31(47)51-32(5,6)7/h14-18,23-24H,10-13H2,1-9H3,(H,40,44)/t17-,18+,23-,24?,34?/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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-[3-[[(2S)-2-azidopropanoyl]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 801.97 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[3-[[(2S)-2-azidopropanoyl]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 11693506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).