tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C34H42N8O10S2 — CID 57372497

About tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57372497) has the molecular formula C34H42N8O10S2 and a molecular weight of 786.89 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 57372497
• Molecular Formula: C34H42N8O10S2
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.25
• IUPAC Name: tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C=C(NC(=O)c1csc([C@H](C)NC(=O)c2csc(CNC(=O)c3coc(C(=CC)NC(=O)[C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)n2)n1)C(=O)OC
• InChI: InChI=1S/C34H42N8O10S2/c1-11-19(39-28(46)24-18(4)51-34(8,9)42(24)32(48)52-33(5,6)7)29-40-20(13-50-29)25(43)35-12-23-38-21(14-53-23)26(44)36-16(2)30-41-22(15-54-30)27(45)37-17(3)31(47)49-10/h11,13-16,18,24H,3,12H2,1-2,4-10H3,(H,35,43)(H,36,44)(H,37,45)(H,39,46)/t16-,18+,24-/m0/s1
• InChIKey: XTMQZXRDDANKDL-GXYVPTEVSA-N
• XLogP: 3.66
• TPSA: 233.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 57372497) is tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C=C(NC(=O)c1csc([C@H](C)NC(=O)c2csc(CNC(=O)c3coc(C(=CC)NC(=O)[C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)n2)n1)C(=O)OC.

What is the InChIKey of tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is XTMQZXRDDANKDL-GXYVPTEVSA-N. The full InChI is InChI=1S/C34H42N8O10S2/c1-11-19(39-28(46)24-18(4)51-34(8,9)42(24)32(48)52-33(5,6)7)29-40-20(13-50-29)25(43)35-12-23-38-21(14-53-23)26(44)36-16(2)30-41-22(15-54-30)27(45)37-17(3)31(47)49-10/h11,13-16,18,24H,3,12H2,1-2,4-10H3,(H,35,43)(H,36,44)(H,37,45)(H,39,46)/t16-,18+,24-/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 786.89 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[1-[4-[[4-[[(1S)-1-[4-[(3-methoxy-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-oxazol-2-yl]prop-1-enylcarbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57372497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).