(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C25H33BrN2O2S — CID 100655333

IUPAC(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-10-8-7-9-18(21)3)24(29)17-31-16-20-11-13-22(26)14-12-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyVERBJYMWLLIECO-CVDCTZTESA-N
MW505.52 g/mol
LogP5.71
Rot. Bonds11

About (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100655333) has the molecular formula C25H33BrN2O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100655333
Molecular FormulaC25H33BrN2O2S
Molecular Weight505.52 g/mol
Exact Mass504.14
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-10-8-7-9-18(21)3)24(29)17-31-16-20-11-13-22(26)14-12-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyVERBJYMWLLIECO-CVDCTZTESA-N
XLogP5.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654854
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654842
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734474
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688450
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133227081
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100726855
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100655333) is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is VERBJYMWLLIECO-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33BrN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-10-8-7-9-18(21)3)24(29)17-31-16-20-11-13-22(26)14-12-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 505.52 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).