(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C18H27N3O2S — CID 42618129

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c19-16(13-6-2-1-3-7-13)18(23)21-10-4-9-15(21)17(22)20-12-14-8-5-11-24-14/h5,8,11,13,15-16H,1-4,6-7,9-10,12,19H2,(H,20,22)/t15-,16+/m0/s1
InChIKeyVYVHQLROMRBYCY-JKSUJKDBSA-N
MW349.50 g/mol
LogP2.26
Rot. Bonds5

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

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618129) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618129
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c19-16(13-6-2-1-3-7-13)18(23)21-10-4-9-15(21)17(22)20-12-14-8-5-11-24-14/h5,8,11,13,15-16H,1-4,6-7,9-10,12,19H2,(H,20,22)/t15-,16+/m0/s1
InChIKeyVYVHQLROMRBYCY-JKSUJKDBSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.26
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-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42618129) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VYVHQLROMRBYCY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O2S/c19-16(13-6-2-1-3-7-13)18(23)21-10-4-9-15(21)17(22)20-12-14-8-5-11-24-14/h5,8,11,13,15-16H,1-4,6-7,9-10,12,19H2,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.26, 5 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-2-cyclohexylacetyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).