dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C20H32N2O7S — CID 11430700

About dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11430700) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 11430700
• Molecular Formula: C20H32N2O7S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.19
• IUPAC Name: dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21
• InChI: InChI=1S/C20H32N2O7S/c1-19(2,3)29-18(26)21-12(8-10-30-6)15(23)22-20(17(25)28-5)9-7-11-13(14(11)20)16(24)27-4/h11-14H,7-10H2,1-6H3,(H,21,26)(H,22,23)/t11-,12-,13-,14-,20-/m0/s1
• InChIKey: QNJLOJXGPSIGJD-VZHZIJBESA-N
• XLogP: 1.49
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11430700) is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](CCSC)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]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is QNJLOJXGPSIGJD-VZHZIJBESA-N. The full InChI is InChI=1S/C20H32N2O7S/c1-19(2,3)29-18(26)21-12(8-10-30-6)15(23)22-20(17(25)28-5)9-7-11-13(14(11)20)16(24)27-4/h11-14H,7-10H2,1-6H3,(H,21,26)(H,22,23)/t11-,12-,13-,14-,20-/m0/s1.

What are the key properties of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 444.55 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11430700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).