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

C28H29N5O4 — CID 139526457

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1cccnc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H29N5O4/c1-30(18-20-9-8-16-29-17-20)27(36)33-23-14-15-24(33)25(26(34)35)31(19-23)28(37)32(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-13,16-17,23-25H,14-15,18-19H2,1H3,(H,34,35)/t23-,24+,25-/m0/s1
InChIKeyXFZWQBLZTFHZBE-GVAUOCQISA-N
MW499.57 g/mol
LogP4.19
Rot. Bonds5

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

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526457) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526457
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1cccnc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H29N5O4/c1-30(18-20-9-8-16-29-17-20)27(36)33-23-14-15-24(33)25(26(34)35)31(19-23)28(37)32(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-13,16-17,23-25H,14-15,18-19H2,1H3,(H,34,35)/t23-,24+,25-/m0/s1
InChIKeyXFZWQBLZTFHZBE-GVAUOCQISA-N
XLogP4.19
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526457) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CN(Cc1cccnc1)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-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is XFZWQBLZTFHZBE-GVAUOCQISA-N. The full InChI is InChI=1S/C28H29N5O4/c1-30(18-20-9-8-16-29-17-20)27(36)33-23-14-15-24(33)25(26(34)35)31(19-23)28(37)32(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-13,16-17,23-25H,14-15,18-19H2,1H3,(H,34,35)/t23-,24+,25-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[methyl(pyridin-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).