4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide

C15H26N4O3S — CID 72890648

IUPAC4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)CCCn1ccnc1
InChIInChI=1S/C15H26N4O3S/c1-3-5-13-10-19(23(2,21)22)11-14(13)17-15(20)6-4-8-18-9-7-16-12-18/h7,9,12-14H,3-6,8,10-11H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyUBKPOHCBXZXCCK-KBPBESRZSA-N
MW342.47 g/mol
LogP0.84
Rot. Bonds8

About 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide

4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide (PubChem CID 72890648) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide
PubChem CID72890648
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)CCCn1ccnc1
InChIInChI=1S/C15H26N4O3S/c1-3-5-13-10-19(23(2,21)22)11-14(13)17-15(20)6-4-8-18-9-7-16-12-18/h7,9,12-14H,3-6,8,10-11H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyUBKPOHCBXZXCCK-KBPBESRZSA-N
XLogP0.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide?
The IUPAC name of 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide (CID 72890648) is 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide?
The canonical SMILES for 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide is CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)CCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide?
The InChIKey is UBKPOHCBXZXCCK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-5-13-10-19(23(2,21)22)11-14(13)17-15(20)6-4-8-18-9-7-16-12-18/h7,9,12-14H,3-6,8,10-11H2,1-2H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide?
4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide has a molecular weight of 342.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]butanamide is sourced from PubChem (CID 72890648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).