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

C21H34N2O7 — CID 11384785

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

dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11384785) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 11384785
• Molecular Formula: C21H34N2O7
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.24
• IUPAC Name: dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21
• InChI: InChI=1S/C21H34N2O7/c1-11(2)10-13(22-19(27)30-20(3,4)5)16(24)23-21(18(26)29-7)9-8-12-14(15(12)21)17(25)28-6/h11-15H,8-10H2,1-7H3,(H,22,27)(H,23,24)/t12-,13+,14-,15-,21-/m0/s1
• InChIKey: MIESCEZXYBMQHE-NDJIQOSCSA-N
• XLogP: 1.78
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11384785) is dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21.

What is the InChIKey of dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is MIESCEZXYBMQHE-NDJIQOSCSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-11(2)10-13(22-19(27)30-20(3,4)5)16(24)23-21(18(26)29-7)9-8-12-14(15(12)21)17(25)28-6/h11-15H,8-10H2,1-7H3,(H,22,27)(H,23,24)/t12-,13+,14-,15-,21-/m0/s1.

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

dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 1.78, 7 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-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11384785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).