(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C29H28F2N4O4 — CID 139526462

IUPAC(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C29H28F2N4O4/c1-32(17-19-5-3-2-4-6-19)28(38)35-24-15-16-25(35)26(27(36)37)33(18-24)29(39)34(22-11-7-20(30)8-12-22)23-13-9-21(31)10-14-23/h2-14,24-26H,15-18H2,1H3,(H,36,37)/t24-,25+,26-/m0/s1
InChIKeyIMAKVIDQAVFEIF-NXCFDTQHSA-N
MW534.56 g/mol
LogP5.08
Rot. Bonds5

About (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526462) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526462
Molecular FormulaC29H28F2N4O4
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C29H28F2N4O4/c1-32(17-19-5-3-2-4-6-19)28(38)35-24-15-16-25(35)26(27(36)37)33(18-24)29(39)34(22-11-7-20(30)8-12-22)23-13-9-21(31)10-14-23/h2-14,24-26H,15-18H2,1H3,(H,36,37)/t24-,25+,26-/m0/s1
InChIKeyIMAKVIDQAVFEIF-NXCFDTQHSA-N
XLogP5.08
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526462) is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is IMAKVIDQAVFEIF-NXCFDTQHSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c1-32(17-19-5-3-2-4-6-19)28(38)35-24-15-16-25(35)26(27(36)37)33(18-24)29(39)34(22-11-7-20(30)8-12-22)23-13-9-21(31)10-14-23/h2-14,24-26H,15-18H2,1H3,(H,36,37)/t24-,25+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-[bis(4-fluorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).