tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C29H49N5O8S3 — CID 168819800

About tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 168819800) has the molecular formula C29H49N5O8S3 and a molecular weight of 691.94 g/mol. Its IUPAC name is tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• PubChem CID: 168819800
• Molecular Formula: C29H49N5O8S3
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.27
• IUPAC Name: tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• SMILES: CSC1O[C@H]([C@H](NC(=O)C2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)OC(C)(C)C)[C@H](C)Sc2nnc(N)s2)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H49N5O8S3/c1-13(2)10-15-8-9-40-22-16(11-15)12-34(28(39)42-29(4,5)6)18(22)24(38)31-17(14(3)44-27-33-32-26(30)45-27)23-20(36)19(35)21(37)25(41-23)43-7/h13-23,25,35-37H,8-12H2,1-7H3,(H2,30,32)(H,31,38)/t14-,15-,16-,17+,18?,19+,20?,21+,22+,23+,25?/m0/s1
• InChIKey: IDPLWNQJUBHHJZ-BBMRRNKJSA-N
• XLogP: 2.33
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The IUPAC name of tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 168819800) is tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

What is the SMILES notation for tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The canonical SMILES for tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is CSC1O[C@H]([C@H](NC(=O)C2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)OC(C)(C)C)[C@H](C)Sc2nnc(N)s2)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The InChIKey is IDPLWNQJUBHHJZ-BBMRRNKJSA-N. The full InChI is InChI=1S/C29H49N5O8S3/c1-13(2)10-15-8-9-40-22-16(11-15)12-34(28(39)42-29(4,5)6)18(22)24(38)31-17(14(3)44-27-33-32-26(30)45-27)23-20(36)19(35)21(37)25(41-23)43-7/h13-23,25,35-37H,8-12H2,1-7H3,(H2,30,32)(H,31,38)/t14-,15-,16-,17+,18?,19+,20?,21+,22+,23+,25?/m0/s1.

What are the key properties of tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 691.94 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 168819800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).