ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate

C21H31N5O5S2 — CID 57159849

IUPACditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(CSc2nnc(N)s2)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N1C23
InChIInChI=1S/C21H31N5O5S2/c1-20(2,3)30-16(28)13-11(9-32-18-24-23-17(22)33-18)7-10-8-25(19(29)31-21(4,5)6)14-12(10)26(13)15(14)27/h10-14H,7-9H2,1-6H3,(H2,22,23)/t10-,11?,12?,13?,14+/m1/s1
InChIKeyKPXHWZBIDAIYEP-BSZWHHKSSA-N
MW497.64 g/mol
LogP2.39
Rot. Bonds4

About ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate

ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate (PubChem CID 57159849) has the molecular formula C21H31N5O5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
PubChem CID57159849
Molecular FormulaC21H31N5O5S2
Molecular Weight497.64 g/mol
Exact Mass497.18
IUPAC Nameditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(CSc2nnc(N)s2)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N1C23
InChIInChI=1S/C21H31N5O5S2/c1-20(2,3)30-16(28)13-11(9-32-18-24-23-17(22)33-18)7-10-8-25(19(29)31-21(4,5)6)14-12(10)26(13)15(14)27/h10-14H,7-9H2,1-6H3,(H2,22,23)/t10-,11?,12?,13?,14+/m1/s1
InChIKeyKPXHWZBIDAIYEP-BSZWHHKSSA-N
XLogP2.39
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The IUPAC name of ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate (CID 57159849) is ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The canonical SMILES for ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate is CC(C)(C)OC(=O)C1C(CSc2nnc(N)s2)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N1C23.
What is the InChIKey of ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The InChIKey is KPXHWZBIDAIYEP-BSZWHHKSSA-N. The full InChI is InChI=1S/C21H31N5O5S2/c1-20(2,3)30-16(28)13-11(9-32-18-24-23-17(22)33-18)7-10-8-25(19(29)31-21(4,5)6)14-12(10)26(13)15(14)27/h10-14H,7-9H2,1-6H3,(H2,22,23)/t10-,11?,12?,13?,14+/m1/s1.
What are the key properties of ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate has a molecular weight of 497.64 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate is sourced from PubChem (CID 57159849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).