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

C24H28N4O4S — CID 127042740

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C24H28N4O4S/c1-16(2)17-5-7-18(8-6-17)19-9-11-21(12-10-19)33(31,32)28-13-3-4-22(28)24(30)27-20(15-25)14-23(26)29/h5-12,16,20,22H,3-4,13-14H2,1-2H3,(H2,26,29)(H,27,30)/t20-,22-/m0/s1
InChIKeyDZTNGRRSUZQXOP-UNMCSNQZSA-N
MW468.58 g/mol
LogP2.51
Rot. Bonds8

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

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127042740) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127042740
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C24H28N4O4S/c1-16(2)17-5-7-18(8-6-17)19-9-11-21(12-10-19)33(31,32)28-13-3-4-22(28)24(30)27-20(15-25)14-23(26)29/h5-12,16,20,22H,3-4,13-14H2,1-2H3,(H2,26,29)(H,27,30)/t20-,22-/m0/s1
InChIKeyDZTNGRRSUZQXOP-UNMCSNQZSA-N
XLogP2.51
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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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-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127042740) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(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-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DZTNGRRSUZQXOP-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16(2)17-5-7-18(8-6-17)19-9-11-21(12-10-19)33(31,32)28-13-3-4-22(28)24(30)27-20(15-25)14-23(26)29/h5-12,16,20,22H,3-4,13-14H2,1-2H3,(H2,26,29)(H,27,30)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.51, 8 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-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127042740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).