(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

C25H31N5O5S — CID 155531896

IUPAC(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H31N5O5S/c1-17-8-10-20(11-9-17)36(34,35)30-21(15-22(31)29-25(2,3)4)24(33)28-13-12-27-23(32)19-7-5-6-18(14-19)16-26/h5-11,14,21,30H,12-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyPTZGUXXLZVHWFC-NRFANRHFSA-N
MW513.62 g/mol
LogP1.36
Rot. Bonds10

About (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 155531896) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID155531896
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H31N5O5S/c1-17-8-10-20(11-9-17)36(34,35)30-21(15-22(31)29-25(2,3)4)24(33)28-13-12-27-23(32)19-7-5-6-18(14-19)16-26/h5-11,14,21,30H,12-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyPTZGUXXLZVHWFC-NRFANRHFSA-N
XLogP1.36
TPSA157.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide with MolForge

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Related Compounds

(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 155535430
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
CID 129048043
N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978885
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
N-[(3-cyanophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 94044019
(E)-3-(3-cyanophenyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enamide
CID 46703416
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 155531896) is (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is PTZGUXXLZVHWFC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-17-8-10-20(11-9-17)36(34,35)30-21(15-22(31)29-25(2,3)4)24(33)28-13-12-27-23(32)19-7-5-6-18(14-19)16-26/h5-11,14,21,30H,12-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 513.62 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 155531896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).