(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide

C20H31N3O2S — CID 72879083

IUPAC(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)=CCN1C[C@H](NC(=O)CCc2cccs2)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C20H31N3O2S/c1-14(2)9-10-23-13-16(12-18(23)20(25)21-15(3)4)22-19(24)8-7-17-6-5-11-26-17/h5-6,9,11,15-16,18H,7-8,10,12-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1
InChIKeyVUWZWGBTOFKXGM-AEFFLSMTSA-N
MW377.55 g/mol
LogP2.73
Rot. Bonds8

About (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72879083) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide
PubChem CID72879083
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)=CCN1C[C@H](NC(=O)CCc2cccs2)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C20H31N3O2S/c1-14(2)9-10-23-13-16(12-18(23)20(25)21-15(3)4)22-19(24)8-7-17-6-5-11-26-17/h5-6,9,11,15-16,18H,7-8,10,12-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1
InChIKeyVUWZWGBTOFKXGM-AEFFLSMTSA-N
XLogP2.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide (CID 72879083) is (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide is CC(C)=CCN1C[C@H](NC(=O)CCc2cccs2)C[C@H]1C(=O)NC(C)C.
What is the InChIKey of (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is VUWZWGBTOFKXGM-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-14(2)9-10-23-13-16(12-18(23)20(25)21-15(3)4)22-19(24)8-7-17-6-5-11-26-17/h5-6,9,11,15-16,18H,7-8,10,12-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide?
(2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-methylbut-2-enyl)-N-propan-2-yl-4-(3-thiophen-2-ylpropanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72879083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).