(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide

C26H34Cl3N3O4S — CID 100704418

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-9-11-20(27)12-10-19)25(33)8-7-15-32(37(4,35)36)24-16-21(28)13-14-22(24)29/h9-14,16,18,23H,5-8,15,17H2,1-4H3,(H,30,34)/t18-,23-/m1/s1
InChIKeyOMMSPRZQFKNZLY-WZONZLPQSA-N
MW591.00 g/mol
LogP5.92
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100704418) has the molecular formula C26H34Cl3N3O4S and a molecular weight of 591.00 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100704418
Molecular FormulaC26H34Cl3N3O4S
Molecular Weight591.00 g/mol
Exact Mass589.13
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-9-11-20(27)12-10-19)25(33)8-7-15-32(37(4,35)36)24-16-21(28)13-14-22(24)29/h9-14,16,18,23H,5-8,15,17H2,1-4H3,(H,30,34)/t18-,23-/m1/s1
InChIKeyOMMSPRZQFKNZLY-WZONZLPQSA-N
XLogP5.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703938
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125087649
(2S)-N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125073204
N-butan-2-yl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132751521
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100702801
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546344
N-butan-2-yl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740133
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133259867
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100704418) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is OMMSPRZQFKNZLY-WZONZLPQSA-N. The full InChI is InChI=1S/C26H34Cl3N3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-9-11-20(27)12-10-19)25(33)8-7-15-32(37(4,35)36)24-16-21(28)13-14-22(24)29/h9-14,16,18,23H,5-8,15,17H2,1-4H3,(H,30,34)/t18-,23-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 591.00 g/mol, XLogP of 5.92, 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-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100704418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).