[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate

C26H27BrN2O4S — CID 87360502

IUPAC[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate
SMILESCC(C)(Cc1ccccc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C26H27BrN2O4S/c1-26(2,16-17-6-4-3-5-7-17)29-20(12-15-23(28)30)25(32)33-24(31)19-10-8-18(9-11-19)21-13-14-22(27)34-21/h3-11,13-14,20,29H,12,15-16H2,1-2H3,(H2,28,30)/t20-/m0/s1
InChIKeySGIKXOKKYZRJRD-FQEVSTJZSA-N
MW543.48 g/mol
LogP5.11
Rot. Bonds10

About [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate

[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate (PubChem CID 87360502) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate
PubChem CID87360502
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC Name[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate
SMILESCC(C)(Cc1ccccc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C26H27BrN2O4S/c1-26(2,16-17-6-4-3-5-7-17)29-20(12-15-23(28)30)25(32)33-24(31)19-10-8-18(9-11-19)21-13-14-22(27)34-21/h3-11,13-14,20,29H,12,15-16H2,1-2H3,(H2,28,30)/t20-/m0/s1
InChIKeySGIKXOKKYZRJRD-FQEVSTJZSA-N
XLogP5.11
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate
CID 87361185
[(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate
CID 87359870
[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate
CID 87361040
(4S)-5-amino-4-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332902
[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
CID 87658468
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 87359834
[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate
CID 87359825
(4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 154499507
(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 67332926
(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332375
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate?
The IUPAC name of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate (CID 87360502) is [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate.
What is the SMILES notation for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate?
The canonical SMILES for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate is CC(C)(Cc1ccccc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2ccc(Br)s2)cc1.
What is the InChIKey of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate?
The InChIKey is SGIKXOKKYZRJRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-26(2,16-17-6-4-3-5-7-17)29-20(12-15-23(28)30)25(32)33-24(31)19-10-8-18(9-11-19)21-13-14-22(27)34-21/h3-11,13-14,20,29H,12,15-16H2,1-2H3,(H2,28,30)/t20-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate?
[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate has a molecular weight of 543.48 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate is sourced from PubChem (CID 87360502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).