(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

C27H39N3O4S — CID 100636589

IUPAC(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-5-18-28-27(32)25(6-2)29(20-17-23-13-8-7-9-14-23)26(31)16-11-19-30(35(4,33)34)24-15-10-12-22(3)21-24/h7-10,12-15,21,25H,5-6,11,16-20H2,1-4H3,(H,28,32)/t25-/m1/s1
InChIKeyORRHMVNPWITHHD-RUZDIDTESA-N
MW501.69 g/mol
LogP3.92
Rot. Bonds14

About (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100636589) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100636589
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-5-18-28-27(32)25(6-2)29(20-17-23-13-8-7-9-14-23)26(31)16-11-19-30(35(4,33)34)24-15-10-12-22(3)21-24/h7-10,12-15,21,25H,5-6,11,16-20H2,1-4H3,(H,28,32)/t25-/m1/s1
InChIKeyORRHMVNPWITHHD-RUZDIDTESA-N
XLogP3.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637426
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514460
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725801
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132675959
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689213
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535432
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
CID 100514848

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100636589) is (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is ORRHMVNPWITHHD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-5-18-28-27(32)25(6-2)29(20-17-23-13-8-7-9-14-23)26(31)16-11-19-30(35(4,33)34)24-15-10-12-22(3)21-24/h7-10,12-15,21,25H,5-6,11,16-20H2,1-4H3,(H,28,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 501.69 g/mol, XLogP of 3.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100636589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).