tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C30H41N5O10S2 — CID 10897779

About tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10897779) has the molecular formula C30H41N5O10S2 and a molecular weight of 695.82 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 10897779
• Molecular Formula: C30H41N5O10S2
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.23
• IUPAC Name: tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C/C=C(\NC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](C[C@@H](O)C(=O)OCC)c2nc(C(=O)OC)cs2)cs1
• InChI: InChI=1S/C30H41N5O10S2/c1-10-16(31-23(38)21-15(3)44-30(7,8)35(21)28(41)45-29(4,5)6)24-33-18(13-46-24)22(37)32-17(12-20(36)27(40)43-11-2)25-34-19(14-47-25)26(39)42-9/h10,13-15,17,20-21,36H,11-12H2,1-9H3,(H,31,38)(H,32,37)/b16-10-/t15-,17+,20-,21+/m1/s1
• InChIKey: BKLYSRBSRGPDOV-YHPAUUMUSA-N
• XLogP: 3.41
• TPSA: 195.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 10897779) is tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C/C=C(\NC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](C[C@@H](O)C(=O)OCC)c2nc(C(=O)OC)cs2)cs1.

What is the InChIKey of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is BKLYSRBSRGPDOV-YHPAUUMUSA-N. The full InChI is InChI=1S/C30H41N5O10S2/c1-10-16(31-23(38)21-15(3)44-30(7,8)35(21)28(41)45-29(4,5)6)24-33-18(13-46-24)22(37)32-17(12-20(36)27(40)43-11-2)25-34-19(14-47-25)26(39)42-9/h10,13-15,17,20-21,36H,11-12H2,1-9H3,(H,31,38)(H,32,37)/b16-10-/t15-,17+,20-,21+/m1/s1.

What are the key properties of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 695.82 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,3R)-4-ethoxy-3-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10897779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).