N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide

C18H29N3O4S2 — CID 122185779

IUPACN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIInChI=1S/C18H29N3O4S2/c1-4-11-21(12-5-2)27(24,25)15-8-6-14(7-9-15)18(23)20-16(17(19)22)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyWFWQGQNDPZKGQW-INIZCTEOSA-N
MW415.58 g/mol
LogP1.83
Rot. Bonds12

About N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 122185779) has the molecular formula C18H29N3O4S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide
PubChem CID122185779
Molecular FormulaC18H29N3O4S2
Molecular Weight415.58 g/mol
Exact Mass415.16
IUPAC NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIInChI=1S/C18H29N3O4S2/c1-4-11-21(12-5-2)27(24,25)15-8-6-14(7-9-15)18(23)20-16(17(19)22)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyWFWQGQNDPZKGQW-INIZCTEOSA-N
XLogP1.83
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide (CID 122185779) is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is WFWQGQNDPZKGQW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O4S2/c1-4-11-21(12-5-2)27(24,25)15-8-6-14(7-9-15)18(23)20-16(17(19)22)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H2,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide?
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 415.58 g/mol, XLogP of 1.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 122185779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).