benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C42H50F2N4O8 — CID 66813288

About benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 66813288) has the molecular formula C42H50F2N4O8 and a molecular weight of 776.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 66813288
• Molecular Formula: C42H50F2N4O8
• Molecular Weight: 776.88 g/mol
• Exact Mass: 776.36
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cc(F)ccc12)C(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C42H50F2N4O8/c1-24(46(5)41(54)56-22-25-10-7-6-8-11-25)38(52)45-37(42(2,3)4)39(53)47-19-9-12-29(47)21-31-30-18-17-28(44)20-32(30)48(34(31)26-13-15-27(43)16-14-26)40-36(51)35(50)33(49)23-55-40/h6-8,10-11,13-18,20,24,29,33,35-37,40,49-51H,9,12,19,21-23H2,1-5H3,(H,45,52)/t24-,29-,33+,35-,36+,37+,40+/m0/s1
• InChIKey: AIIBUKCFCJPEKD-AIDJZNGFSA-N
• XLogP: 4.92
• TPSA: 153.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.88
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 66813288) is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cc(F)ccc12)C(C)(C)C)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is AIIBUKCFCJPEKD-AIDJZNGFSA-N. The full InChI is InChI=1S/C42H50F2N4O8/c1-24(46(5)41(54)56-22-25-10-7-6-8-11-25)38(52)45-37(42(2,3)4)39(53)47-19-9-12-29(47)21-31-30-18-17-28(44)20-32(30)48(34(31)26-13-15-27(43)16-14-26)40-36(51)35(50)33(49)23-55-40/h6-8,10-11,13-18,20,24,29,33,35-37,40,49-51H,9,12,19,21-23H2,1-5H3,(H,45,52)/t24-,29-,33+,35-,36+,37+,40+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 776.88 g/mol, XLogP of 4.92, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66813288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).