(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid

C31H31N3O4S — CID 139526674

IUPAC(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2SC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C31H31N3O4S/c35-28(36)26-27-34(29(37)31(18-10-11-19-31)22-12-4-1-5-13-22)25(21-39-27)20-32(26)30(38)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-27H,10-11,18-21H2,(H,35,36)/t25-,26+,27-/m1/s1
InChIKeyDZRLPFMSQJITQQ-KWXIBIRDSA-N
MW541.67 g/mol
LogP5.50
Rot. Bonds5

About (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid

(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid (PubChem CID 139526674) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid
PubChem CID139526674
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2SC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C31H31N3O4S/c35-28(36)26-27-34(29(37)31(18-10-11-19-31)22-12-4-1-5-13-22)25(21-39-27)20-32(26)30(38)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-27H,10-11,18-21H2,(H,35,36)/t25-,26+,27-/m1/s1
InChIKeyDZRLPFMSQJITQQ-KWXIBIRDSA-N
XLogP5.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid?
The IUPAC name of (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid (CID 139526674) is (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid is O=C(O)[C@@H]1[C@H]2SC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid?
The InChIKey is DZRLPFMSQJITQQ-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H31N3O4S/c35-28(36)26-27-34(29(37)31(18-10-11-19-31)22-12-4-1-5-13-22)25(21-39-27)20-32(26)30(38)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-27H,10-11,18-21H2,(H,35,36)/t25-,26+,27-/m1/s1.
What are the key properties of (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid?
(1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid has a molecular weight of 541.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-3-(diphenylcarbamoyl)-8-(1-phenylcyclopentanecarbonyl)-6-thia-3,8-diazabicyclo[3.2.1]octane-4-carboxylic acid is sourced from PubChem (CID 139526674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).