(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

C26H36ClN3O4S — CID 100636709

IUPAC(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-4-18-28-26(32)24(5-2)29(20-17-21-10-7-6-8-11-21)25(31)12-9-19-30(35(3,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyPCUHPDJGSPNKLD-DEOSSOPVSA-N
MW522.11 g/mol
LogP4.26
Rot. Bonds14

About (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100636709) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100636709
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-4-18-28-26(32)24(5-2)29(20-17-21-10-7-6-8-11-21)25(31)12-9-19-30(35(3,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyPCUHPDJGSPNKLD-DEOSSOPVSA-N
XLogP4.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535452
N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132733528
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731570
(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637426
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100636709) is (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is PCUHPDJGSPNKLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-4-18-28-26(32)24(5-2)29(20-17-21-10-7-6-8-11-21)25(31)12-9-19-30(35(3,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 522.11 g/mol, XLogP of 4.26, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).