(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C31H32N2O4 — CID 139526741

IUPAC(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(CC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-21(22-11-5-2-6-12-22)19-27(34)33-25-17-18-26(33)29(31(36)37)32(20-25)30(35)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,21,25-26,28-29H,17-20H2,1H3,(H,36,37)/t21?,25-,26+,29-/m0/s1
InChIKeyIJEDWMZXTQYKSN-SULOWSMJSA-N
MW496.61 g/mol
LogP4.67
Rot. Bonds7

About (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526741) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526741
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(CC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-21(22-11-5-2-6-12-22)19-27(34)33-25-17-18-26(33)29(31(36)37)32(20-25)30(35)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,21,25-26,28-29H,17-20H2,1H3,(H,36,37)/t21?,25-,26+,29-/m0/s1
InChIKeyIJEDWMZXTQYKSN-SULOWSMJSA-N
XLogP4.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501046
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
2-cyclohexyl-2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501057
(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
CID 56683924
(S)-2-cyclohexyl-2-((3S,4S)-3-((4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)acetic acid
CID 501050
4-Dipentylcarbamoyl-1-(2,2-diphenylacetyl)hexahydro-2-pyrazinecarboxylic acid
CID 18965174
US10301286, Example 84
CID 138659779
US10301286, Example 13
CID 138659994
US10301286, Example 74
CID 138660372
US11453690, Example C36
CID 139526931
US11453690, Example C35
CID 139526991
(S)-2-[(3S,5R)-3-Isobutyl-5-methyl-4-(2-naphthalen-2-yl-acetyl)-2-oxo-[1,4]diazepan-1-yl]-3-naphthalen-2-yl-propionic acid
CID 21340820

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526741) is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CC(CC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is IJEDWMZXTQYKSN-SULOWSMJSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-21(22-11-5-2-6-12-22)19-27(34)33-25-17-18-26(33)29(31(36)37)32(20-25)30(35)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,21,25-26,28-29H,17-20H2,1H3,(H,36,37)/t21?,25-,26+,29-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylbutanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).