(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C25H27N3O2S — CID 42618125

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O2S/c26-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(30)28-15-7-14-21(28)24(29)27-17-20-13-8-16-31-20/h1-6,8-13,16,21-23H,7,14-15,17,26H2,(H,27,29)/t21-,23+/m0/s1
InChIKeyMREXOPXRMXCFEX-JTHBVZDNSA-N
MW433.58 g/mol
LogP3.51
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618125) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618125
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O2S/c26-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(30)28-15-7-14-21(28)24(29)27-17-20-13-8-16-31-20/h1-6,8-13,16,21-23H,7,14-15,17,26H2,(H,27,29)/t21-,23+/m0/s1
InChIKeyMREXOPXRMXCFEX-JTHBVZDNSA-N
XLogP3.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42618125) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is MREXOPXRMXCFEX-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H27N3O2S/c26-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(30)28-15-7-14-21(28)24(29)27-17-20-13-8-16-31-20/h1-6,8-13,16,21-23H,7,14-15,17,26H2,(H,27,29)/t21-,23+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).