ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate

C28H46F2N4O7 — CID 11342317

About ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate

ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate (PubChem CID 11342317) has the molecular formula C28H46F2N4O7 and a molecular weight of 588.69 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
• PubChem CID: 11342317
• Molecular Formula: C28H46F2N4O7
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.33
• IUPAC Name: ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C28H46F2N4O7/c1-10-40-18(35)11-12-31-22(36)16(13-17(29)30)32-23(37)20-19-15(28(19,8)9)14-34(20)24(38)21(26(2,3)4)33-25(39)41-27(5,6)7/h15-17,19-21H,10-14H2,1-9H3,(H,31,36)(H,32,37)(H,33,39)/t15-,16-,19-,20-,21+/m0/s1
• InChIKey: MODKNMFCLVSNDK-JPKZGUTDSA-N
• XLogP: 2.62
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?

The IUPAC name of ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate (CID 11342317) is ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?

The InChIKey is MODKNMFCLVSNDK-JPKZGUTDSA-N. The full InChI is InChI=1S/C28H46F2N4O7/c1-10-40-18(35)11-12-31-22(36)16(13-17(29)30)32-23(37)20-19-15(28(19,8)9)14-34(20)24(38)21(26(2,3)4)33-25(39)41-27(5,6)7/h15-17,19-21H,10-14H2,1-9H3,(H,31,36)(H,32,37)(H,33,39)/t15-,16-,19-,20-,21+/m0/s1.

What are the key properties of ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?

ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate has a molecular weight of 588.69 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate is sourced from PubChem (CID 11342317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).