5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

C29H32N4O6S — CID 71075276

IUPAC5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O
InChIInChI=1S/C29H32N4O6S/c30-25(34)13-11-22(28(31)38)33-29(39)23(12-15-27(36)37)32-26(35)14-8-18-6-9-20(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,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)
InChIKeyMUGAWCXYWNGHML-UHFFFAOYSA-N
MW564.66 g/mol
LogP2.60
Rot. Bonds15

About 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid (PubChem CID 71075276) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
PubChem CID71075276
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O
InChIInChI=1S/C29H32N4O6S/c30-25(34)13-11-22(28(31)38)33-29(39)23(12-15-27(36)37)32-26(35)14-8-18-6-9-20(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,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)
InChIKeyMUGAWCXYWNGHML-UHFFFAOYSA-N
XLogP2.60
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.60
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-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
(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
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)-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-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The IUPAC name of 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) is 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The canonical SMILES for 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O.
What is the InChIKey of 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The InChIKey is MUGAWCXYWNGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c30-25(34)13-11-22(28(31)38)33-29(39)23(12-15-27(36)37)32-26(35)14-8-18-6-9-20(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,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37).
What are the key properties of 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid has a molecular weight of 564.66 g/mol, XLogP of 2.60, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is sourced from PubChem (CID 71075276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).