dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H32N2O7 — CID 11178658

About dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11178658) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]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]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 11178658
• Molecular Formula: C24H32N2O7
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.22
• IUPAC Name: dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)(C(=O)OC)[C@@H]21
• InChI: InChI=1S/C24H32N2O7/c1-23(2,3)33-22(30)25-16(13-14-9-7-6-8-10-14)19(27)26-24(21(29)32-5)12-11-15-17(18(15)24)20(28)31-4/h6-10,15-18H,11-13H2,1-5H3,(H,25,30)(H,26,27)/t15-,16-,17-,18-,24-/m0/s1
• InChIKey: STNTXEGQMSJKOF-DFQYRXGOSA-N
• XLogP: 1.98
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	1.98
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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]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]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11178658) is dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]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]-3-phenylpropanoyl]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]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@](NC(=O)[C@H](Cc3ccccc3)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]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is STNTXEGQMSJKOF-DFQYRXGOSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-23(2,3)33-22(30)25-16(13-14-9-7-6-8-10-14)19(27)26-24(21(29)32-5)12-11-15-17(18(15)24)20(28)31-4/h6-10,15-18H,11-13H2,1-5H3,(H,25,30)(H,26,27)/t15-,16-,17-,18-,24-/m0/s1.

What are the key properties of dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 1.98, 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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11178658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).