(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H39Cl2N3O5S — CID 125073227

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C28H39Cl2N3O5S/c1-6-20(4)31-28(35)24(7-2)32(19-21-22(29)13-11-14-23(21)30)27(34)17-12-18-33(39(5,36)37)25-15-9-10-16-26(25)38-8-3/h9-11,13-16,20,24H,6-8,12,17-19H2,1-5H3,(H,31,35)/t20-,24+/m1/s1
InChIKeyDICFGSDFVLCYPQ-YKSBVNFPSA-N
MW600.61 g/mol
LogP5.66
Rot. Bonds15

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125073227) has the molecular formula C28H39Cl2N3O5S and a molecular weight of 600.61 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID125073227
Molecular FormulaC28H39Cl2N3O5S
Molecular Weight600.61 g/mol
Exact Mass599.20
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C28H39Cl2N3O5S/c1-6-20(4)31-28(35)24(7-2)32(19-21-22(29)13-11-14-23(21)30)27(34)17-12-18-33(39(5,36)37)25-15-9-10-16-26(25)38-8-3/h9-11,13-16,20,24H,6-8,12,17-19H2,1-5H3,(H,31,35)/t20-,24+/m1/s1
InChIKeyDICFGSDFVLCYPQ-YKSBVNFPSA-N
XLogP5.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741864
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741874
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095200
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132751517
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706924
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741257
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100598207
(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078375
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696704

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125073227) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is DICFGSDFVLCYPQ-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H39Cl2N3O5S/c1-6-20(4)31-28(35)24(7-2)32(19-21-22(29)13-11-14-23(21)30)27(34)17-12-18-33(39(5,36)37)25-15-9-10-16-26(25)38-8-3/h9-11,13-16,20,24H,6-8,12,17-19H2,1-5H3,(H,31,35)/t20-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 600.61 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125073227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).