(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid

C25H28N4O5S — CID 157118782

IUPAC(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
SMILESNC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)Cc1cnc[nH]1
InChIInChI=1S/C25H28N4O5S/c26-25(34)18(12-19-14-27-15-28-19)13-21(30)20(8-10-24(32)33)29-23(31)9-5-16-3-6-17(7-4-16)22-2-1-11-35-22/h1-4,6-7,11,14-15,18,20H,5,8-10,12-13H2,(H2,26,34)(H,27,28)(H,29,31)(H,32,33)/t18-,20+/m1/s1
InChIKeyXIJZXMVKHASQMU-QUCCMNQESA-N
MW496.59 g/mol
LogP2.72
Rot. Bonds14

About (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid

(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid (PubChem CID 157118782) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid.

Molecular Properties

Compound Name(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
PubChem CID157118782
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
SMILESNC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)Cc1cnc[nH]1
InChIInChI=1S/C25H28N4O5S/c26-25(34)18(12-19-14-27-15-28-19)13-21(30)20(8-10-24(32)33)29-23(31)9-5-16-3-6-17(7-4-16)22-2-1-11-35-22/h1-4,6-7,11,14-15,18,20H,5,8-10,12-13H2,(H2,26,34)(H,27,28)(H,29,31)(H,32,33)/t18-,20+/m1/s1
InChIKeyXIJZXMVKHASQMU-QUCCMNQESA-N
XLogP2.72
TPSA155.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
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)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(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
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
CID 159158440
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(2R)-3-(1H-imidazol-5-yl)-2-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 104894182
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 123606799
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid?
The IUPAC name of (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid (CID 157118782) is (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid.
What is the SMILES notation for (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid?
The canonical SMILES for (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid is NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)Cc1cnc[nH]1.
What is the InChIKey of (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid?
The InChIKey is XIJZXMVKHASQMU-QUCCMNQESA-N. The full InChI is InChI=1S/C25H28N4O5S/c26-25(34)18(12-19-14-27-15-28-19)13-21(30)20(8-10-24(32)33)29-23(31)9-5-16-3-6-17(7-4-16)22-2-1-11-35-22/h1-4,6-7,11,14-15,18,20H,5,8-10,12-13H2,(H2,26,34)(H,27,28)(H,29,31)(H,32,33)/t18-,20+/m1/s1.
What are the key properties of (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid?
(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid has a molecular weight of 496.59 g/mol, XLogP of 2.72, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid is sourced from PubChem (CID 157118782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).