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

C25H33BrN2O2S — CID 100509573

IUPAC(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-4-23(25(30)27-16-19(2)3)28(15-14-20-8-6-5-7-9-20)24(29)18-31-17-21-10-12-22(26)13-11-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyWRYHMVVVRZEHJF-HSZRJFAPSA-N
MW505.52 g/mol
LogP5.30
Rot. Bonds12

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

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100509573) has the molecular formula C25H33BrN2O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100509573
Molecular FormulaC25H33BrN2O2S
Molecular Weight505.52 g/mol
Exact Mass504.14
IUPAC Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-4-23(25(30)27-16-19(2)3)28(15-14-20-8-6-5-7-9-20)24(29)18-31-17-21-10-12-22(26)13-11-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyWRYHMVVVRZEHJF-HSZRJFAPSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726963
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513555
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636283
(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515077
N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132714732
N-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132715266
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710543
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100509573) is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is WRYHMVVVRZEHJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33BrN2O2S/c1-4-23(25(30)27-16-19(2)3)28(15-14-20-8-6-5-7-9-20)24(29)18-31-17-21-10-12-22(26)13-11-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,30)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 505.52 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).