5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C29H31N3O7S — CID 71075178

IUPAC5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)
InChIKeyMMIHYNVQXYWTFM-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.20
Rot. Bonds15

About 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 71075178) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID71075178
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC Name5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)
InChIKeyMMIHYNVQXYWTFM-UHFFFAOYSA-N
XLogP3.20
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
4-amino-5-[[5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 71075652
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4S)-5-amino-4-[[(2S)-2-[3-[4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 71075888
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 71075178) is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MMIHYNVQXYWTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37).
What are the key properties of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 565.65 g/mol, XLogP of 3.20, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71075178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).