(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid

C26H28N2O4S — CID 67331710

IUPAC(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccccc1)N(C(=O)c1sccc1-c1ccccc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-26(2,17-18-9-5-3-6-10-18)28(21(25(31)32)13-14-22(27)29)24(30)23-20(15-16-33-23)19-11-7-4-8-12-19/h3-12,15-16,21H,13-14,17H2,1-2H3,(H2,27,29)(H,31,32)/t21-/m0/s1
InChIKeyVIBIIBSDCSVHJX-NRFANRHFSA-N
MW464.59 g/mol
LogP4.60
Rot. Bonds10

About (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 67331710) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID67331710
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccccc1)N(C(=O)c1sccc1-c1ccccc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-26(2,17-18-9-5-3-6-10-18)28(21(25(31)32)13-14-22(27)29)24(30)23-20(15-16-33-23)19-11-7-4-8-12-19/h3-12,15-16,21H,13-14,17H2,1-2H3,(H2,27,29)(H,31,32)/t21-/m0/s1
InChIKeyVIBIIBSDCSVHJX-NRFANRHFSA-N
XLogP4.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid (CID 67331710) is (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid is CC(C)(Cc1ccccc1)N(C(=O)c1sccc1-c1ccccc1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is VIBIIBSDCSVHJX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-26(2,17-18-9-5-3-6-10-18)28(21(25(31)32)13-14-22(27)29)24(30)23-20(15-16-33-23)19-11-7-4-8-12-19/h3-12,15-16,21H,13-14,17H2,1-2H3,(H2,27,29)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 464.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67331710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).