tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate

C33H50N2O7S — CID 10603895

About tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate

tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate (PubChem CID 10603895) has the molecular formula C33H50N2O7S and a molecular weight of 618.84 g/mol. Its IUPAC name is tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate.

Molecular Properties

• Compound Name: tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate
• PubChem CID: 10603895
• Molecular Formula: C33H50N2O7S
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.33
• IUPAC Name: tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C33H50N2O7S/c1-31(2,3)42-28(36)18-14-9-7-6-8-13-17-26(34-30(38)41-22-24-15-11-10-12-16-24)29(37)35-27-21-25-19-20-33(27,32(25,4)5)23-43(35,39)40/h10-12,15-16,25-27H,6-9,13-14,17-23H2,1-5H3,(H,34,38)/t25-,26+,27-,33-/m1/s1
• InChIKey: DEGXLDMTYDCZPJ-GLPSKGHJSA-N
• XLogP: 6.11
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate?

The IUPAC name of tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate (CID 10603895) is tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate.

What is the SMILES notation for tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate?

The canonical SMILES for tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate is CC(C)(C)OC(=O)CCCCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate?

The InChIKey is DEGXLDMTYDCZPJ-GLPSKGHJSA-N. The full InChI is InChI=1S/C33H50N2O7S/c1-31(2,3)42-28(36)18-14-9-7-6-8-13-17-26(34-30(38)41-22-24-15-11-10-12-16-24)29(37)35-27-21-25-19-20-33(27,32(25,4)5)23-43(35,39)40/h10-12,15-16,25-27H,6-9,13-14,17-23H2,1-5H3,(H,34,38)/t25-,26+,27-,33-/m1/s1.

What are the key properties of tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate?

tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate has a molecular weight of 618.84 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate is sourced from PubChem (CID 10603895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).