methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

C39H50F2N4O8 — CID 59833097

About methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate

methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (PubChem CID 59833097) has the molecular formula C39H50F2N4O8 and a molecular weight of 740.85 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• PubChem CID: 59833097
• Molecular Formula: C39H50F2N4O8
• Molecular Weight: 740.85 g/mol
• Exact Mass: 740.36
• IUPAC Name: methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2[C@H]3CC(C)(C)O[C@H]3CN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)cc1
• InChI: InChI=1S/C39H50F2N4O8/c1-39(2)21-28-30(53-39)22-45(36(48)32(26-12-8-5-9-13-26)44-38(50)52-23-25-10-6-4-7-11-25)33(28)35(47)43-29(20-31(40)41)34(46)42-19-18-24-14-16-27(17-15-24)37(49)51-3/h4,6-7,10-11,14-17,26,28-33H,5,8-9,12-13,18-23H2,1-3H3,(H,42,46)(H,43,47)(H,44,50)/t28-,29-,30-,32-,33-/m0/s1
• InChIKey: OXURZRGXRPLLMI-BLNBCHBNSA-N
• XLogP: 4.54
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.85
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate (CID 59833097) is methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2[C@H]3CC(C)(C)O[C@H]3CN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)cc1.

What is the InChIKey of methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

The InChIKey is OXURZRGXRPLLMI-BLNBCHBNSA-N. The full InChI is InChI=1S/C39H50F2N4O8/c1-39(2)21-28-30(53-39)22-45(36(48)32(26-12-8-5-9-13-26)44-38(50)52-23-25-10-6-4-7-11-25)33(28)35(47)43-29(20-31(40)41)34(46)42-19-18-24-14-16-27(17-15-24)37(49)51-3/h4,6-7,10-11,14-17,26,28-33H,5,8-9,12-13,18-23H2,1-3H3,(H,42,46)(H,43,47)(H,44,50)/t28-,29-,30-,32-,33-/m0/s1.

What are the key properties of methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate?

methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate has a molecular weight of 740.85 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 59833097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).