4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid

C40H44FN3O6 — CID 66906127

IUPAC4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CC1c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H44FN3O6/c1-26(33-14-8-10-27-9-5-6-13-34(27)33)44(39(49)50-40(2,3)4)24-30-21-22-43(25-35(30)29-11-7-12-31(41)23-29)37(46)20-19-36(45)42-32-17-15-28(16-18-32)38(47)48/h5-18,23,26,30,35H,19-22,24-25H2,1-4H3,(H,42,45)(H,47,48)/t26-,30?,35?/m1/s1
InChIKeyTTWDNMGAZZWVAJ-YTMCSUCWSA-N
MW681.81 g/mol
LogP8.03
Rot. Bonds10

About 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid

4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 66906127) has the molecular formula C40H44FN3O6 and a molecular weight of 681.81 g/mol. Its IUPAC name is 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
PubChem CID66906127
Molecular FormulaC40H44FN3O6
Molecular Weight681.81 g/mol
Exact Mass681.32
IUPAC Name4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CC1c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H44FN3O6/c1-26(33-14-8-10-27-9-5-6-13-34(27)33)44(39(49)50-40(2,3)4)24-30-21-22-43(25-35(30)29-11-7-12-31(41)23-29)37(46)20-19-36(45)42-32-17-15-28(16-18-32)38(47)48/h5-18,23,26,30,35H,19-22,24-25H2,1-4H3,(H,42,45)(H,47,48)/t26-,30?,35?/m1/s1
InChIKeyTTWDNMGAZZWVAJ-YTMCSUCWSA-N
XLogP8.03
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (CID 66906127) is 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is C[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CC1c1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is TTWDNMGAZZWVAJ-YTMCSUCWSA-N. The full InChI is InChI=1S/C40H44FN3O6/c1-26(33-14-8-10-27-9-5-6-13-34(27)33)44(39(49)50-40(2,3)4)24-30-21-22-43(25-35(30)29-11-7-12-31(41)23-29)37(46)20-19-36(45)42-32-17-15-28(16-18-32)38(47)48/h5-18,23,26,30,35H,19-22,24-25H2,1-4H3,(H,42,45)(H,47,48)/t26-,30?,35?/m1/s1.
What are the key properties of 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 681.81 g/mol, XLogP of 8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 66906127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).