(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C24H32BrN3O4S — CID 100630697

IUPAC(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-4-16-26-24(30)22(5-2)27(17-15-19-9-7-6-8-10-19)23(29)18-28(33(3,31)32)21-13-11-20(25)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyRLHMTALMNLDRFN-QFIPXVFZSA-N
MW538.51 g/mol
LogP3.59
Rot. Bonds12

About (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100630697) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100630697
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-4-16-26-24(30)22(5-2)27(17-15-19-9-7-6-8-10-19)23(29)18-28(33(3,31)32)21-13-11-20(25)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyRLHMTALMNLDRFN-QFIPXVFZSA-N
XLogP3.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)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

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132682333
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632302
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100633467
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132679538
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530487
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100630697) is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is RLHMTALMNLDRFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-4-16-26-24(30)22(5-2)27(17-15-19-9-7-6-8-10-19)23(29)18-28(33(3,31)32)21-13-11-20(25)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 538.51 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100630697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).