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

C26H35ClFN3O4S — CID 100696888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H35ClFN3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-12-7-8-13-21(20)27)25(32)16-11-17-31(36(4,34)35)24-15-10-9-14-22(24)28/h7-10,12-15,19,23H,5-6,11,16-18H2,1-4H3,(H,29,33)/t19-,23-/m1/s1
InChIKeyLUQVEUVLRNQIQC-AUSIDOKSSA-N
MW540.10 g/mol
LogP4.75
Rot. Bonds13

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

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100696888) has the molecular formula C26H35ClFN3O4S and a molecular weight of 540.10 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100696888
Molecular FormulaC26H35ClFN3O4S
Molecular Weight540.10 g/mol
Exact Mass539.20
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H35ClFN3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-12-7-8-13-21(20)27)25(32)16-11-17-31(36(4,34)35)24-15-10-9-14-22(24)28/h7-10,12-15,19,23H,5-6,11,16-18H2,1-4H3,(H,29,33)/t19-,23-/m1/s1
InChIKeyLUQVEUVLRNQIQC-AUSIDOKSSA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.10
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100696888) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is LUQVEUVLRNQIQC-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H35ClFN3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-12-7-8-13-21(20)27)25(32)16-11-17-31(36(4,34)35)24-15-10-9-14-22(24)28/h7-10,12-15,19,23H,5-6,11,16-18H2,1-4H3,(H,29,33)/t19-,23-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 540.10 g/mol, XLogP of 4.75, 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-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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