(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C23H28BrClN2O2S — CID 100564312

IUPAC(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-3-13-26-23(29)21(4-2)27(14-18-7-5-6-8-20(18)25)22(28)16-30-15-17-9-11-19(24)12-10-17/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyULFRNUJJAKBBHO-NRFANRHFSA-N
MW511.91 g/mol
LogP5.67
Rot. Bonds11

About (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100564312) has the molecular formula C23H28BrClN2O2S and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100564312
Molecular FormulaC23H28BrClN2O2S
Molecular Weight511.91 g/mol
Exact Mass510.07
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-3-13-26-23(29)21(4-2)27(14-18-7-5-6-8-20(18)25)22(28)16-30-15-17-9-11-19(24)12-10-17/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyULFRNUJJAKBBHO-NRFANRHFSA-N
XLogP5.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725509
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258342
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132720922
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613268
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100564312) is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ULFRNUJJAKBBHO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28BrClN2O2S/c1-3-13-26-23(29)21(4-2)27(14-18-7-5-6-8-20(18)25)22(28)16-30-15-17-9-11-19(24)12-10-17/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 511.91 g/mol, XLogP of 5.67, 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-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100564312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).