dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H24N4O4S — CID 53247109

IUPACdibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESN[C@@]1(C(=O)OCc2ccccc2)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C24H24N4O4S/c25-24(22(30)32-13-16-9-5-2-6-10-16)11-17(33-23-26-14-27-28-23)18-19(20(18)24)21(29)31-12-15-7-3-1-4-8-15/h1-10,14,17-20H,11-13,25H2,(H,26,27,28)/t17-,18+,19+,20+,24+/m1/s1
InChIKeyKAMXAYSXFKTSBQ-LJTNYMJHSA-N
MW464.55 g/mol
LogP2.72
Rot. Bonds8

About dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 53247109) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID53247109
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Namedibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESN[C@@]1(C(=O)OCc2ccccc2)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C24H24N4O4S/c25-24(22(30)32-13-16-9-5-2-6-10-16)11-17(33-23-26-14-27-28-23)18-19(20(18)24)21(29)31-12-15-7-3-1-4-8-15/h1-10,14,17-20H,11-13,25H2,(H,26,27,28)/t17-,18+,19+,20+,24+/m1/s1
InChIKeyKAMXAYSXFKTSBQ-LJTNYMJHSA-N
XLogP2.72
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 53247109) is dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is N[C@@]1(C(=O)OCc2ccccc2)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3ccccc3)[C@H]21.
What is the InChIKey of dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is KAMXAYSXFKTSBQ-LJTNYMJHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c25-24(22(30)32-13-16-9-5-2-6-10-16)11-17(33-23-26-14-27-28-23)18-19(20(18)24)21(29)31-12-15-7-3-1-4-8-15/h1-10,14,17-20H,11-13,25H2,(H,26,27,28)/t17-,18+,19+,20+,24+/m1/s1.
What are the key properties of dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 464.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 53247109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).