(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid

C42H42N4O5S — CID 151834894

IUPAC(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccccc3)c3ccccc32)C[C@@H]1CC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H42N4O5S/c47-41-45(39-23-13-14-24-40(39)46(41)52(50,51)38-21-11-4-12-22-38)35-25-26-44(42(48)49)37(28-35)29-36(27-32-15-5-1-6-16-32)43(30-33-17-7-2-8-18-33)31-34-19-9-3-10-20-34/h1-24,35-37H,25-31H2,(H,48,49)/t35?,36?,37-/m1/s1
InChIKeySFLKXEXCYGWEPP-BVYUPHKZSA-N
MW714.89 g/mol
LogP7.43
Rot. Bonds12

About (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid

(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid (PubChem CID 151834894) has the molecular formula C42H42N4O5S and a molecular weight of 714.89 g/mol. Its IUPAC name is (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid
PubChem CID151834894
Molecular FormulaC42H42N4O5S
Molecular Weight714.89 g/mol
Exact Mass714.29
IUPAC Name(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccccc3)c3ccccc32)C[C@@H]1CC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H42N4O5S/c47-41-45(39-23-13-14-24-40(39)46(41)52(50,51)38-21-11-4-12-22-38)35-25-26-44(42(48)49)37(28-35)29-36(27-32-15-5-1-6-16-32)43(30-33-17-7-2-8-18-33)31-34-19-9-3-10-20-34/h1-24,35-37H,25-31H2,(H,48,49)/t35?,36?,37-/m1/s1
InChIKeySFLKXEXCYGWEPP-BVYUPHKZSA-N
XLogP7.43
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid (CID 151834894) is (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccccc3)c3ccccc32)C[C@@H]1CC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid?
The InChIKey is SFLKXEXCYGWEPP-BVYUPHKZSA-N. The full InChI is InChI=1S/C42H42N4O5S/c47-41-45(39-23-13-14-24-40(39)46(41)52(50,51)38-21-11-4-12-22-38)35-25-26-44(42(48)49)37(28-35)29-36(27-32-15-5-1-6-16-32)43(30-33-17-7-2-8-18-33)31-34-19-9-3-10-20-34/h1-24,35-37H,25-31H2,(H,48,49)/t35?,36?,37-/m1/s1.
What are the key properties of (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid?
(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid has a molecular weight of 714.89 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 151834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).