N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C26H35Cl2N3O5S — CID 100598207

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-21(27)11-9-12-22(20)28)25(32)15-10-16-31(37(5,34)35)23-13-7-8-14-24(23)36-4/h7-9,11-14,18-19H,6,10,15-17H2,1-5H3,(H,29,33)/t18-,19-/m1/s1
InChIKeyMLGLJRCCIRUICQ-RTBURBONSA-N
MW572.56 g/mol
LogP4.88
Rot. Bonds13

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100598207) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100598207
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-21(27)11-9-12-22(20)28)25(32)15-10-16-31(37(5,34)35)23-13-7-8-14-24(23)36-4/h7-9,11-14,18-19H,6,10,15-17H2,1-5H3,(H,29,33)/t18-,19-/m1/s1
InChIKeyMLGLJRCCIRUICQ-RTBURBONSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide with MolForge

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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
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125072695
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125105207
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125105206
N-[(2-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683737
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132635379
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125073227
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125105549
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125103474
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607921
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125091462

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of 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) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is MLGLJRCCIRUICQ-RTBURBONSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-21(27)11-9-12-22(20)28)25(32)15-10-16-31(37(5,34)35)23-13-7-8-14-24(23)36-4/h7-9,11-14,18-19H,6,10,15-17H2,1-5H3,(H,29,33)/t18-,19-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).