(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C23H27N3O3S — CID 50985888

IUPAC(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-16(17-8-3-2-4-9-17)24-21(27)18-10-5-13-25(18)22(28)19-11-6-14-26(19)23(29)20-12-7-15-30-20/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1
InChIKeyOAWFIFWGIIGRLS-NEWSRXKRSA-N
MW425.55 g/mol
LogP3.22
Rot. Bonds5

About (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 50985888) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID50985888
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-16(17-8-3-2-4-9-17)24-21(27)18-10-5-13-25(18)22(28)19-11-6-14-26(19)23(29)20-12-7-15-30-20/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1
InChIKeyOAWFIFWGIIGRLS-NEWSRXKRSA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 50985888) is (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OAWFIFWGIIGRLS-NEWSRXKRSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(17-8-3-2-4-9-17)24-21(27)18-10-5-13-25(18)22(28)19-11-6-14-26(19)23(29)20-12-7-15-30-20/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-phenylethyl]-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).