tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C30H51N3O8S — CID 169247167

About tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 169247167) has the molecular formula C30H51N3O8S and a molecular weight of 613.82 g/mol. Its IUPAC name is tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]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,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• PubChem CID: 169247167
• Molecular Formula: C30H51N3O8S
• Molecular Weight: 613.82 g/mol
• Exact Mass: 613.34
• IUPAC Name: tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• SMILES: CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@@H]1C/C=C\C[C@H](CN)S[C@H]2O[C@H]1[C@H](O)[C@H](O)[C@H]2O
• InChI: InChI=1S/C30H51N3O8S/c1-16(2)12-17-10-11-39-25-18(13-17)15-33(29(38)41-30(3,4)5)21(25)27(37)32-20-9-7-6-8-19(14-31)42-28-24(36)22(34)23(35)26(20)40-28/h6-7,16-26,28,34-36H,8-15,31H2,1-5H3,(H,32,37)/b7-6-/t17-,18-,19+,20+,21-,22-,23+,24+,25+,26+,28+/m0/s1
• InChIKey: QNURNHKMHNHMJJ-BZCILROMSA-N
• XLogP: 1.77
• TPSA: 163.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.82
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]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,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 169247167) is tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]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,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]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,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@@H]1C/C=C\C[C@H](CN)S[C@H]2O[C@H]1[C@H](O)[C@H](O)[C@H]2O.

What is the InChIKey of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The InChIKey is QNURNHKMHNHMJJ-BZCILROMSA-N. The full InChI is InChI=1S/C30H51N3O8S/c1-16(2)12-17-10-11-39-25-18(13-17)15-33(29(38)41-30(3,4)5)21(25)27(37)32-20-9-7-6-8-19(14-31)42-28-24(36)22(34)23(35)26(20)40-28/h6-7,16-26,28,34-36H,8-15,31H2,1-5H3,(H,32,37)/b7-6-/t17-,18-,19+,20+,21-,22-,23+,24+,25+,26+,28+/m0/s1.

What are the key properties of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 613.82 g/mol, XLogP of 1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 169247167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).