(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide

C19H29N3O3S — CID 72867548

IUPAC(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCCc2cccs2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-20-19(24)17-12-14(13-22(17)15-7-9-25-10-8-15)21-18(23)6-2-4-16-5-3-11-26-16/h3,5,11,14-15,17H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
InChIKeyYUNKDMPKWKTYBA-PBHICJAKSA-N
MW379.53 g/mol
LogP1.55
Rot. Bonds7

About (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72867548) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide
PubChem CID72867548
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCCc2cccs2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-20-19(24)17-12-14(13-22(17)15-7-9-25-10-8-15)21-18(23)6-2-4-16-5-3-11-26-16/h3,5,11,14-15,17H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
InChIKeyYUNKDMPKWKTYBA-PBHICJAKSA-N
XLogP1.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide (CID 72867548) is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)CCCc2cccs2)CN1C1CCOCC1.
What is the InChIKey of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is YUNKDMPKWKTYBA-PBHICJAKSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-20-19(24)17-12-14(13-22(17)15-7-9-25-10-8-15)21-18(23)6-2-4-16-5-3-11-26-16/h3,5,11,14-15,17H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-(4-thiophen-2-ylbutanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72867548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).