dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C18H28N2O7 — CID 10178055

IUPACdimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21
InChIInChI=1S/C18H28N2O7/c1-9(19-16(24)27-17(2,3)4)13(21)20-18(15(23)26-6)8-7-10-11(12(10)18)14(22)25-5/h9-12H,7-8H2,1-6H3,(H,19,24)(H,20,21)/t9-,10-,11-,12-,18-/m0/s1
InChIKeyAXWCVTUJBIWDKC-ZVXHKRGSSA-N
MW384.43 g/mol
LogP0.76
Rot. Bonds5

About dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 10178055) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID10178055
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Namedimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21
InChIInChI=1S/C18H28N2O7/c1-9(19-16(24)27-17(2,3)4)13(21)20-18(15(23)26-6)8-7-10-11(12(10)18)14(22)25-5/h9-12H,7-8H2,1-6H3,(H,19,24)(H,20,21)/t9-,10-,11-,12-,18-/m0/s1
InChIKeyAXWCVTUJBIWDKC-ZVXHKRGSSA-N
XLogP0.76
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 10178055) is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21.
What is the InChIKey of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is AXWCVTUJBIWDKC-ZVXHKRGSSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-9(19-16(24)27-17(2,3)4)13(21)20-18(15(23)26-6)8-7-10-11(12(10)18)14(22)25-5/h9-12H,7-8H2,1-6H3,(H,19,24)(H,20,21)/t9-,10-,11-,12-,18-/m0/s1.
What are the key properties of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 10178055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).