(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide

C26H26N4O2S — CID 10994161

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESN#Cc1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O2S/c27-15-18-14-21(33-17-18)16-29-25(31)22-12-7-13-30(22)26(32)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,14,17,22-24H,7,12-13,16,28H2,(H,29,31)/t22-,24+/m0/s1
InChIKeyFWQZDLYWIIVDRI-LADGPHEKSA-N
MW458.59 g/mol
LogP3.39
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10994161) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID10994161
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESN#Cc1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O2S/c27-15-18-14-21(33-17-18)16-29-25(31)22-12-7-13-30(22)26(32)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,14,17,22-24H,7,12-13,16,28H2,(H,29,31)/t22-,24+/m0/s1
InChIKeyFWQZDLYWIIVDRI-LADGPHEKSA-N
XLogP3.39
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide (CID 10994161) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide is N#Cc1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FWQZDLYWIIVDRI-LADGPHEKSA-N. The full InChI is InChI=1S/C26H26N4O2S/c27-15-18-14-21(33-17-18)16-29-25(31)22-12-7-13-30(22)26(32)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,14,17,22-24H,7,12-13,16,28H2,(H,29,31)/t22-,24+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10994161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).