tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H44N2O7S — CID 10816008

About tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10816008) has the molecular formula C26H44N2O7S and a molecular weight of 528.71 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 10816008
• Molecular Formula: C26H44N2O7S
• Molecular Weight: 528.71 g/mol
• Exact Mass: 528.29
• IUPAC Name: tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H44N2O7S/c1-15(2)18(19(21(30)34-23(3,4)5)27-22(31)35-24(6,7)8)20(29)28-17-13-16-11-12-26(17,25(16,9)10)14-36(28,32)33/h15-19H,11-14H2,1-10H3,(H,27,31)/t16-,17-,18+,19+,26-/m1/s1
• InChIKey: CQHJKKVBIPJYOF-NURAJJSHSA-N
• XLogP: 3.86
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10816008) is tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is CQHJKKVBIPJYOF-NURAJJSHSA-N. The full InChI is InChI=1S/C26H44N2O7S/c1-15(2)18(19(21(30)34-23(3,4)5)27-22(31)35-24(6,7)8)20(29)28-17-13-16-11-12-26(17,25(16,9)10)14-36(28,32)33/h15-19H,11-14H2,1-10H3,(H,27,31)/t16-,17-,18+,19+,26-/m1/s1.

What are the key properties of tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 528.71 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10816008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).