(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

C26H27ClN2O4S — CID 67332375

IUPAC(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccccc1)N(C(=O)c1cccc(-c2ccc(Cl)s2)c1)[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C26H27ClN2O4S/c1-26(2,16-17-7-4-3-5-8-17)29(20(24(28)32)11-14-23(30)31)25(33)19-10-6-9-18(15-19)21-12-13-22(27)34-21/h3-10,12-13,15,20H,11,14,16H2,1-2H3,(H2,28,32)(H,30,31)/t20-/m0/s1
InChIKeyWIHJTMGVJXXXGL-FQEVSTJZSA-N
MW499.03 g/mol
LogP5.25
Rot. Bonds10

About (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 67332375) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
PubChem CID67332375
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccccc1)N(C(=O)c1cccc(-c2ccc(Cl)s2)c1)[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C26H27ClN2O4S/c1-26(2,16-17-7-4-3-5-8-17)29(20(24(28)32)11-14-23(30)31)25(33)19-10-6-9-18(15-19)21-12-13-22(27)34-21/h3-10,12-13,15,20H,11,14,16H2,1-2H3,(H2,28,32)(H,30,31)/t20-/m0/s1
InChIKeyWIHJTMGVJXXXGL-FQEVSTJZSA-N
XLogP5.25
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (CID 67332375) is (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is CC(C)(Cc1ccccc1)N(C(=O)c1cccc(-c2ccc(Cl)s2)c1)[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is WIHJTMGVJXXXGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-26(2,16-17-7-4-3-5-8-17)29(20(24(28)32)11-14-23(30)31)25(33)19-10-6-9-18(15-19)21-12-13-22(27)34-21/h3-10,12-13,15,20H,11,14,16H2,1-2H3,(H2,28,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 499.03 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67332375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).