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

C31H28N4O4 — CID 139526592

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-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)n1cccc1-c1ccccc1
InChIInChI=1S/C31H28N4O4/c36-29(37)28-27-19-18-25(35(27)30(38)32-20-10-17-26(32)22-11-4-1-5-12-22)21-33(28)31(39)34(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-17,20,25,27-28H,18-19,21H2,(H,36,37)/t25-,27+,28-/m0/s1
InChIKeyYZLDTCTZRSBVNN-ITHJLQSDSA-N
MW520.59 g/mol
LogP5.68
Rot. Bonds4

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

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526592) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526592
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-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)n1cccc1-c1ccccc1
InChIInChI=1S/C31H28N4O4/c36-29(37)28-27-19-18-25(35(27)30(38)32-20-10-17-26(32)22-11-4-1-5-12-22)21-33(28)31(39)34(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-17,20,25,27-28H,18-19,21H2,(H,36,37)/t25-,27+,28-/m0/s1
InChIKeyYZLDTCTZRSBVNN-ITHJLQSDSA-N
XLogP5.68
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.68
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-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526592) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-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)n1cccc1-c1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is YZLDTCTZRSBVNN-ITHJLQSDSA-N. The full InChI is InChI=1S/C31H28N4O4/c36-29(37)28-27-19-18-25(35(27)30(38)32-20-10-17-26(32)22-11-4-1-5-12-22)21-33(28)31(39)34(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-17,20,25,27-28H,18-19,21H2,(H,36,37)/t25-,27+,28-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 5.68, 4 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-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).