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

C30H31FN4O4 — CID 139527117

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C30H31FN4O4/c1-2-32(19-21-11-9-10-16-25(21)31)29(38)35-24-17-18-26(35)27(28(36)37)33(20-24)30(39)34(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,24,26-27H,2,17-20H2,1H3,(H,36,37)/t24-,26+,27-/m0/s1
InChIKeyDGMNWBAXIOHPNG-OIKPOIBNSA-N
MW530.60 g/mol
LogP5.33
Rot. Bonds6

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

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527117) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527117
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C30H31FN4O4/c1-2-32(19-21-11-9-10-16-25(21)31)29(38)35-24-17-18-26(35)27(28(36)37)33(20-24)30(39)34(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,24,26-27H,2,17-20H2,1H3,(H,36,37)/t24-,26+,27-/m0/s1
InChIKeyDGMNWBAXIOHPNG-OIKPOIBNSA-N
XLogP5.33
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527117) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CCN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is DGMNWBAXIOHPNG-OIKPOIBNSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-2-32(19-21-11-9-10-16-25(21)31)29(38)35-24-17-18-26(35)27(28(36)37)33(20-24)30(39)34(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,24,26-27H,2,17-20H2,1H3,(H,36,37)/t24-,26+,27-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[ethyl-[(2-fluorophenyl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).