(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C30H26N4O5 — CID 139526798

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1nc(-c2ccccc2)co1
InChIInChI=1S/C30H26N4O5/c35-28(27-31-24(19-39-27)20-10-4-1-5-11-20)34-23-16-17-25(34)26(29(36)37)32(18-23)30(38)33(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23,25-26H,16-18H2,(H,36,37)/t23-,25+,26-/m0/s1
InChIKeyDQBZPWPICBGJFV-DMDYGQEQSA-N
MW522.56 g/mol
LogP5.04
Rot. Bonds5

About (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526798) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526798
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1nc(-c2ccccc2)co1
InChIInChI=1S/C30H26N4O5/c35-28(27-31-24(19-39-27)20-10-4-1-5-11-20)34-23-16-17-25(34)26(29(36)37)32(18-23)30(38)33(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23,25-26H,16-18H2,(H,36,37)/t23-,25+,26-/m0/s1
InChIKeyDQBZPWPICBGJFV-DMDYGQEQSA-N
XLogP5.04
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527042
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526592
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527023
(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526827
(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527070
4-phenyl-2-prop-1-en-2-yl-1,3-oxazole
CID 115016884
2,5-dimethyl-1-N,1-N,4-N,4-N-tetraphenylpiperazine-1,4-dicarboxamide
CID 18965184
(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527104
(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid
CID 139526674
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 122272937

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526798) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1nc(-c2ccccc2)co1.
What is the InChIKey of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is DQBZPWPICBGJFV-DMDYGQEQSA-N. The full InChI is InChI=1S/C30H26N4O5/c35-28(27-31-24(19-39-27)20-10-4-1-5-11-20)34-23-16-17-25(34)26(29(36)37)32(18-23)30(38)33(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23,25-26H,16-18H2,(H,36,37)/t23-,25+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 522.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).