dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate

C23H30N2O9S — CID 59712871

About dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate

dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (PubChem CID 59712871) has the molecular formula C23H30N2O9S and a molecular weight of 510.57 g/mol. Its IUPAC name is dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
• PubChem CID: 59712871
• Molecular Formula: C23H30N2O9S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.17
• IUPAC Name: dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2[C@H]1S(=O)(=O)C[C@@]2(NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C23H30N2O9S/c1-22(2,3)34-21(29)24-14(11-13-9-7-6-8-10-13)18(26)25-23(20(28)33-5)12-35(30,31)17-15(16(17)23)19(27)32-4/h6-10,14-17H,11-12H2,1-5H3,(H,24,29)(H,25,26)/t14-,15-,16-,17+,23+/m1/s1
• InChIKey: FVQSIAKZMSTNRD-XKLUSODASA-N
• XLogP: 0.37
• TPSA: 154.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?

The IUPAC name of dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (CID 59712871) is dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.

What is the SMILES notation for dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?

The canonical SMILES for dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H]1S(=O)(=O)C[C@@]2(NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?

The InChIKey is FVQSIAKZMSTNRD-XKLUSODASA-N. The full InChI is InChI=1S/C23H30N2O9S/c1-22(2,3)34-21(29)24-14(11-13-9-7-6-8-10-13)18(26)25-23(20(28)33-5)12-35(30,31)17-15(16(17)23)19(27)32-4/h6-10,14-17H,11-12H2,1-5H3,(H,24,29)(H,25,26)/t14-,15-,16-,17+,23+/m1/s1.

What are the key properties of dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?

dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate has a molecular weight of 510.57 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,4S,5S,6S)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is sourced from PubChem (CID 59712871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).