(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H30N4O4S — CID 127037715

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)19-10-6-17(7-11-19)18-8-12-21(13-9-18)34(32,33)29-14-4-5-22(29)24(31)28-20(16-26)15-23(27)30/h6-13,20,22H,4-5,14-15H2,1-3H3,(H2,27,30)(H,28,31)/t20-,22-/m0/s1
InChIKeyZWNFXBJAGVYQIA-UNMCSNQZSA-N
MW482.61 g/mol
LogP2.69
Rot. Bonds7

About (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127037715) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127037715
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)19-10-6-17(7-11-19)18-8-12-21(13-9-18)34(32,33)29-14-4-5-22(29)24(31)28-20(16-26)15-23(27)30/h6-13,20,22H,4-5,14-15H2,1-3H3,(H2,27,30)(H,28,31)/t20-,22-/m0/s1
InChIKeyZWNFXBJAGVYQIA-UNMCSNQZSA-N
XLogP2.69
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127037715) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZWNFXBJAGVYQIA-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-25(2,3)19-10-6-17(7-11-19)18-8-12-21(13-9-18)34(32,33)29-14-4-5-22(29)24(31)28-20(16-26)15-23(27)30/h6-13,20,22H,4-5,14-15H2,1-3H3,(H2,27,30)(H,28,31)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-tert-butylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127037715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).