(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C25H33Cl2N3O4S — CID 100511855

IUPAC(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-21(25(32)28-16-18(2)3)29(15-14-19-10-7-6-8-11-19)23(31)17-30(35(4,33)34)22-13-9-12-20(26)24(22)27/h6-13,18,21H,5,14-17H2,1-4H3,(H,28,32)/t21-/m1/s1
InChIKeyQUCDTVBLTZCJSQ-OAQYLSRUSA-N
MW542.53 g/mol
LogP4.38
Rot. Bonds12

About (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100511855) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100511855
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-21(25(32)28-16-18(2)3)29(15-14-19-10-7-6-8-11-19)23(31)17-30(35(4,33)34)22-13-9-12-20(26)24(22)27/h6-13,18,21H,5,14-17H2,1-4H3,(H,28,32)/t21-/m1/s1
InChIKeyQUCDTVBLTZCJSQ-OAQYLSRUSA-N
XLogP4.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132736506
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100631542
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511620
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132748162
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132679996
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132744667
(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511131
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738413
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132746536
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100511855) is (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QUCDTVBLTZCJSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-5-21(25(32)28-16-18(2)3)29(15-14-19-10-7-6-8-11-19)23(31)17-30(35(4,33)34)22-13-9-12-20(26)24(22)27/h6-13,18,21H,5,14-17H2,1-4H3,(H,28,32)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100511855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).