5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid

C21H25N3O5S — CID 123246462

IUPAC5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
SMILESCc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H25N3O5S/c1-13-10-11-30-20(13)15-5-2-14(3-6-15)4-8-18(26)24-16(7-9-19(27)28)21(29)23-12-17(22)25/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H2,22,25)(H,23,29)(H,24,26)(H,27,28)
InChIKeyIALIFSFZARNEQG-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.61
Rot. Bonds11

About 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid

5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid (PubChem CID 123246462) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
PubChem CID123246462
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
SMILESCc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H25N3O5S/c1-13-10-11-30-20(13)15-5-2-14(3-6-15)4-8-18(26)24-16(7-9-19(27)28)21(29)23-12-17(22)25/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H2,22,25)(H,23,29)(H,24,26)(H,27,28)
InChIKeyIALIFSFZARNEQG-UHFFFAOYSA-N
XLogP1.61
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123334302
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid (CID 123246462) is 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid is Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1.
What is the InChIKey of 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The InChIKey is IALIFSFZARNEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13-10-11-30-20(13)15-5-2-14(3-6-15)4-8-18(26)24-16(7-9-19(27)28)21(29)23-12-17(22)25/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H2,22,25)(H,23,29)(H,24,26)(H,27,28).
What are the key properties of 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 431.51 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123246462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).