2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid

C46H62FN3O11 — CID 155351668

About 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 155351668) has the molecular formula C46H62FN3O11 and a molecular weight of 852.01 g/mol. Its IUPAC name is 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid
• PubChem CID: 155351668
• Molecular Formula: C46H62FN3O11
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.44
• IUPAC Name: 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](CC(=O)O)[C@H](OC(C)=O)[C@]2(C(C)(C)O)CO[C@@]1(c1ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)NCCN5CC[C@@H](F)C5)CCCCC4)cc3)c1)O2
• InChI: InChI=1S/C46H62FN3O11/c1-29-12-17-35(46-41(60-31(3)52)37(26-39(54)55)40(59-30(2)51)45(61-46,28-58-46)43(4,5)57)25-34(29)24-33-15-13-32(14-16-33)10-9-11-38(53)49-44(19-7-6-8-20-44)42(56)48-21-23-50-22-18-36(47)27-50/h12-17,25,36-37,40-41,57H,6-11,18-24,26-28H2,1-5H3,(H,48,56)(H,49,53)(H,54,55)/t36-,37+,40+,41-,45+,46+/m1/s1
• InChIKey: IDNBLDVGSNHRHN-KAXPYCPVSA-N
• XLogP: 4.56
• TPSA: 190.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid?

The IUPAC name of 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid (CID 155351668) is 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid.

What is the SMILES notation for 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid?

The canonical SMILES for 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid is CC(=O)O[C@@H]1[C@@H](CC(=O)O)[C@H](OC(C)=O)[C@]2(C(C)(C)O)CO[C@@]1(c1ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)NCCN5CC[C@@H](F)C5)CCCCC4)cc3)c1)O2.

What is the InChIKey of 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid?

The InChIKey is IDNBLDVGSNHRHN-KAXPYCPVSA-N. The full InChI is InChI=1S/C46H62FN3O11/c1-29-12-17-35(46-41(60-31(3)52)37(26-39(54)55)40(59-30(2)51)45(61-46,28-58-46)43(4,5)57)25-34(29)24-33-15-13-32(14-16-33)10-9-11-38(53)49-44(19-7-6-8-20-44)42(56)48-21-23-50-22-18-36(47)27-50/h12-17,25,36-37,40-41,57H,6-11,18-24,26-28H2,1-5H3,(H,48,56)(H,49,53)(H,54,55)/t36-,37+,40+,41-,45+,46+/m1/s1.

What are the key properties of 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid?

2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 852.01 g/mol, XLogP of 4.56, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 155351668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).