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

C30H27N5O4 — CID 139527042

IUPAC(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1[nH]cnc1-c1ccccc1
InChIInChI=1S/C30H27N5O4/c36-28(26-25(31-19-32-26)20-10-4-1-5-11-20)35-23-16-17-24(35)27(29(37)38)33(18-23)30(39)34(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24,27H,16-18H2,(H,31,32)(H,37,38)/t23-,24?,27-/m0/s1
InChIKeyPUNLPMUFHCUDJB-OEUPSBDZSA-N
MW521.58 g/mol
LogP4.78
Rot. Bonds5

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

(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527042) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527042
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1[nH]cnc1-c1ccccc1
InChIInChI=1S/C30H27N5O4/c36-28(26-25(31-19-32-26)20-10-4-1-5-11-20)35-23-16-17-24(35)27(29(37)38)33(18-23)30(39)34(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24,27H,16-18H2,(H,31,32)(H,37,38)/t23-,24?,27-/m0/s1
InChIKeyPUNLPMUFHCUDJB-OEUPSBDZSA-N
XLogP4.78
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527042) is (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)c1[nH]cnc1-c1ccccc1.
What is the InChIKey of (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is PUNLPMUFHCUDJB-OEUPSBDZSA-N. The full InChI is InChI=1S/C30H27N5O4/c36-28(26-25(31-19-32-26)20-10-4-1-5-11-20)35-23-16-17-24(35)27(29(37)38)33(18-23)30(39)34(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24,27H,16-18H2,(H,31,32)(H,37,38)/t23-,24?,27-/m0/s1.
What are the key properties of (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 521.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).