(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C25H32Cl2N2O2S — CID 100515077

IUPAC(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N2O2S/c1-4-23(25(31)28-15-18(2)3)29(13-12-19-8-6-5-7-9-19)24(30)17-32-16-20-10-11-21(26)14-22(20)27/h5-11,14,18,23H,4,12-13,15-17H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyCJDLYJYYYKQCSI-HSZRJFAPSA-N
MW495.52 g/mol
LogP5.85
Rot. Bonds12

About (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100515077) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100515077
Molecular FormulaC25H32Cl2N2O2S
Molecular Weight495.52 g/mol
Exact Mass494.16
IUPAC Name(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N2O2S/c1-4-23(25(31)28-15-18(2)3)29(13-12-19-8-6-5-7-9-19)24(30)17-32-16-20-10-11-21(26)14-22(20)27/h5-11,14,18,23H,4,12-13,15-17H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyCJDLYJYYYKQCSI-HSZRJFAPSA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2,4-dichlorophenyl)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515413
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132946888
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100509573
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132712765
(2R)-2-[3-(2-chlorophenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514701
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132678103
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132736506
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100515077) is (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is CJDLYJYYYKQCSI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-4-23(25(31)28-15-18(2)3)29(13-12-19-8-6-5-7-9-19)24(30)17-32-16-20-10-11-21(26)14-22(20)27/h5-11,14,18,23H,4,12-13,15-17H2,1-3H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 495.52 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100515077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).