(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C31H32N4O3S — CID 11214844

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H32N4O3S/c1-32-25(20-22-13-6-3-7-14-22)31(38)35-18-10-16-26(35)29(37)33-24(19-21-11-4-2-5-12-21)28(36)30-34-23-15-8-9-17-27(23)39-30/h2-9,11-15,17,24-26,32H,10,16,18-20H2,1H3,(H,33,37)/t24-,25+,26-/m0/s1
InChIKeyUHQRESAJKPGOHF-NXCFDTQHSA-N
MW540.69 g/mol
LogP4.03
Rot. Bonds10

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11214844) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11214844
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H32N4O3S/c1-32-25(20-22-13-6-3-7-14-22)31(38)35-18-10-16-26(35)29(37)33-24(19-21-11-4-2-5-12-21)28(36)30-34-23-15-8-9-17-27(23)39-30/h2-9,11-15,17,24-26,32H,10,16,18-20H2,1H3,(H,33,37)/t24-,25+,26-/m0/s1
InChIKeyUHQRESAJKPGOHF-NXCFDTQHSA-N
XLogP4.03
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11214844) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UHQRESAJKPGOHF-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-32-25(20-22-13-6-3-7-14-22)31(38)35-18-10-16-26(35)29(37)33-24(19-21-11-4-2-5-12-21)28(36)30-34-23-15-8-9-17-27(23)39-30/h2-9,11-15,17,24-26,32H,10,16,18-20H2,1H3,(H,33,37)/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11214844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).