(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C27H39N3O4S — CID 100548909

IUPAC(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-17-28-27(32)25(7-2)29(20-23-14-9-8-13-22(23)4)26(31)16-11-18-30(35(5,33)34)24-15-10-12-21(3)19-24/h8-10,12-15,19,25H,6-7,11,16-18,20H2,1-5H3,(H,28,32)/t25-/m0/s1
InChIKeyNDYQDWWDZUGJFZ-VWLOTQADSA-N
MW501.69 g/mol
LogP4.18
Rot. Bonds13

About (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100548909) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100548909
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-17-28-27(32)25(7-2)29(20-23-14-9-8-13-22(23)4)26(31)16-11-18-30(35(5,33)34)24-15-10-12-21(3)19-24/h8-10,12-15,19,25H,6-7,11,16-18,20H2,1-5H3,(H,28,32)/t25-/m0/s1
InChIKeyNDYQDWWDZUGJFZ-VWLOTQADSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729607
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132943632
(2S)-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545392
(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
CID 100549277
2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132683455
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689213
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
N-butyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132733517
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677931
N-butyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132735467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100548909) is (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is NDYQDWWDZUGJFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-17-28-27(32)25(7-2)29(20-23-14-9-8-13-22(23)4)26(31)16-11-18-30(35(5,33)34)24-15-10-12-21(3)19-24/h8-10,12-15,19,25H,6-7,11,16-18,20H2,1-5H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 501.69 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100548909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).