(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide

C26H34ClF2N3O4S — CID 100696976

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34ClF2N3O4S/c1-5-18(3)30-26(34)24(6-2)31(17-19-10-7-8-11-21(19)27)25(33)12-9-15-32(37(4,35)36)20-13-14-22(28)23(29)16-20/h7-8,10-11,13-14,16,18,24H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,24-/m1/s1
InChIKeyLEPSTEQQPNPELM-HOYKHHGWSA-N
MW558.09 g/mol
LogP4.89
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100696976) has the molecular formula C26H34ClF2N3O4S and a molecular weight of 558.09 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100696976
Molecular FormulaC26H34ClF2N3O4S
Molecular Weight558.09 g/mol
Exact Mass557.19
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34ClF2N3O4S/c1-5-18(3)30-26(34)24(6-2)31(17-19-10-7-8-11-21(19)27)25(33)12-9-15-32(37(4,35)36)20-13-14-22(28)23(29)16-20/h7-8,10-11,13-14,16,18,24H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,24-/m1/s1
InChIKeyLEPSTEQQPNPELM-HOYKHHGWSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.09
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100557548
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665226
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100696474
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696888
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 125109851
2-[(2,4-dichlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132745196
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125076525
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715295
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715286
2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132632664
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125101474
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 133260282

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100696976) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is LEPSTEQQPNPELM-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H34ClF2N3O4S/c1-5-18(3)30-26(34)24(6-2)31(17-19-10-7-8-11-21(19)27)25(33)12-9-15-32(37(4,35)36)20-13-14-22(28)23(29)16-20/h7-8,10-11,13-14,16,18,24H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,24-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 558.09 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100696976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).