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

C36H45N7O10S3 — CID 11228214

About tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11228214) has the molecular formula C36H45N7O10S3 and a molecular weight of 832.00 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11228214
• Molecular Formula: C36H45N7O10S3
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.24
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C36H45N7O10S3/c1-11-14-51-32(47)37-18(2)26(44)42-36(31-41-23(17-56-31)30(46)50-10)13-12-20(27-40-22(16-54-27)29(45)49-9)38-25(36)21-15-55-28(39-21)24-19(3)52-35(7,8)43(24)33(48)53-34(4,5)6/h11,15-19,24-25H,1,12-14H2,2-10H3,(H,37,47)(H,42,44)/t18-,19+,24-,25+,36+/m0/s1
• InChIKey: XIJQJSPGJQMRJI-ODJHOPNLSA-N
• XLogP: 5.70
• TPSA: 209.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 11228214) is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)n1.

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

The InChIKey is XIJQJSPGJQMRJI-ODJHOPNLSA-N. The full InChI is InChI=1S/C36H45N7O10S3/c1-11-14-51-32(47)37-18(2)26(44)42-36(31-41-23(17-56-31)30(46)50-10)13-12-20(27-40-22(16-54-27)29(45)49-9)38-25(36)21-15-55-28(39-21)24-19(3)52-35(7,8)43(24)33(48)53-34(4,5)6/h11,15-19,24-25H,1,12-14H2,2-10H3,(H,37,47)(H,42,44)/t18-,19+,24-,25+,36+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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 832.00 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-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 11228214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).