(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide

C21H26N2O5S — CID 154988449

IUPAC(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C21H26N2O5S/c1-3-8-15-18(21(26)23(20(15)25)16(4-2)19(22)24)29(27,28)17-12-7-10-13-9-5-6-11-14(13)17/h5-7,9-12,15-16,18,20,25H,3-4,8H2,1-2H3,(H2,22,24)/t15-,16+,18?,20?/m1/s1
InChIKeyVXSIHLTZLYJHNN-NVOXVDHGSA-N
MW418.52 g/mol
LogP1.82
Rot. Bonds7

About (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide

(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide (PubChem CID 154988449) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
PubChem CID154988449
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C21H26N2O5S/c1-3-8-15-18(21(26)23(20(15)25)16(4-2)19(22)24)29(27,28)17-12-7-10-13-9-5-6-11-14(13)17/h5-7,9-12,15-16,18,20,25H,3-4,8H2,1-2H3,(H2,22,24)/t15-,16+,18?,20?/m1/s1
InChIKeyVXSIHLTZLYJHNN-NVOXVDHGSA-N
XLogP1.82
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide (CID 154988449) is (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide is CCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The InChIKey is VXSIHLTZLYJHNN-NVOXVDHGSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-8-15-18(21(26)23(20(15)25)16(4-2)19(22)24)29(27,28)17-12-7-10-13-9-5-6-11-14(13)17/h5-7,9-12,15-16,18,20,25H,3-4,8H2,1-2H3,(H2,22,24)/t15-,16+,18?,20?/m1/s1.
What are the key properties of (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
(2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide has a molecular weight of 418.52 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-2-hydroxy-4-naphthalen-1-ylsulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 154988449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).